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2-amino-4-(pentafluoroethyl)phenol structure
2-amino-4-(pentafluoroethyl)phenol structure

2-amino-4-(pentafluoroethyl)phenol

Iupac Name:6-amino-1-ethyl-3-propylpyrimidine-2,4-dione
CAS No.: 72361-28-5
Molecular Weight:197.2343
Modify Date.: 2021-08-10 20:09
1. Names and Identifiers
1.1 Name
2-amino-4-(pentafluoroethyl)phenol
1.2 Synonyms

2-Amino-4-(perfluoroethyl)phenol

1.3 CAS No.
72361-28-5
1.4 CID
95675
1.5 Molecular Formula
C8H8F2O (isomer)
1.6 Inchi
InChI=1S/C9H15N3O2/c1-3-5-12-8(13)6-7(10)11(4-2)9(12)14/h6H,3-5,10H2,1-2H3
1.7 InChkey
YPSQTTRYMSZAGR-UHFFFAOYSA-N
1.8 Canonical Smiles
CCCN1C(=O)C=C(N(C1=O)CC)N
1.9 Isomers Smiles
CCCN1C(=O)C=C(N(C1=O)CC)N
2. Computational chemical data
  • Molecular Weight: 197.2343g/mol
  • Molecular Formula: C8H8F2O
  • Compound Is Canonicalized: True
  • XLogP3-AA: 0.2
  • Exact Mass: 197.116426730
  • Monoisotopic Mass: 197.116426730
  • Complexity: 286
  • Rotatable Bond Count: 3
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 66.6
  • Heavy Atom Count: 14
  • 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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6-Amino-1-ethyl-3-propylpyrimidine-2,4(1H,3H)-dione
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