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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Pharmaceuticals and Biochemicals
2-Benzyloxycarbonylamino-2-difluoromethyl-4-methyl-pentanoic acid methyl ester structure
2-Benzyloxycarbonylamino-2-difluoromethyl-4-methyl-pentanoic acid methyl ester structure

2-Benzyloxycarbonylamino-2-difluoromethyl-4-methyl-pentanoic acid methyl ester

Iupac Name:(4-fluorophenyl)-(4-methylphenyl)methanone
CAS No.:530-46-1
Molecular Weight:214.239
1. Names and Identifiers
1.1 Name
2-Benzyloxycarbonylamino-2-difluoromethyl-4-methyl-pentanoic acid methyl ester
1.2 CAS No.
530-46-1
1.3 CID
4729012
1.4 Molecular Formula
C18H16ClF2NO4 (isomer)
1.5 Inchi
InChI=1S/C14H11FO/c1-10-2-4-11(5-3-10)14(16)12-6-8-13(15)9-7-12/h2-9H,1H3
1.6 InChkey
SLMBDAUYJQQTRF-UHFFFAOYSA-N
1.7 Canonical Smiles
CC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)F
1.8 Isomers Smiles
CC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)F
2. Properties
3.1 Refractive Index
1.56
3. Computational chemical data
  • Molecular Weight:214.239g/mol
  • Molecular Formula:C18H16ClF2NO4
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.7
  • Exact Mass:214.079393132
  • Monoisotopic Mass:214.079393132
  • Complexity:235
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:17.1
  • Heavy Atom Count:16
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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