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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

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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: C_₈H_₈F_₂O
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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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2.Computational chemical data

3.Recommended Suppliers