2-amino-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutanoic acid

C12H8F6N2O2 — CID 87921851

IUPAC2-amino-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutanoic acid
SMILESN#Cc1ccc(C(N)(CC(F)(F)F)C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C12H8F6N2O2/c13-11(14,15)5-10(20,9(21)22)7-2-1-6(4-19)8(3-7)12(16,17)18/h1-3H,5,20H2,(H,21,22)
InChIKeyXLSMKWLFUFPEPD-UHFFFAOYSA-N
MW326.20 g/mol
LogP2.77
Rot. Bonds3

About 2-amino-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutanoic acid

2-amino-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutanoic acid (PubChem CID 87921851) has the molecular formula C12H8F6N2O2 and a molecular weight of 326.20 g/mol. Its IUPAC name is 2-amino-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name2-amino-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutanoic acid
PubChem CID87921851
Molecular FormulaC12H8F6N2O2
Molecular Weight326.20 g/mol
Exact Mass326.05
IUPAC Name2-amino-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutanoic acid
SMILESN#Cc1ccc(C(N)(CC(F)(F)F)C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C12H8F6N2O2/c13-11(14,15)5-10(20,9(21)22)7-2-1-6(4-19)8(3-7)12(16,17)18/h1-3H,5,20H2,(H,21,22)
InChIKeyXLSMKWLFUFPEPD-UHFFFAOYSA-N
XLogP2.77
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyano-3-(trifluoromethyl)benzoic acid
CID 91882481
4-cyano-3-(trifluoromethyl)benzamide
CID 22284887
2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 62819452
4-(2-phenylacetyl)-2-(trifluoromethyl)benzonitrile
CID 141303846
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]propanamide
CID 11268213
3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 65483573
(2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-2-methylpropanoic acid
CID 66980891
4-cyano-3-(trifluoromethyl)benzamide;3-[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]-2-oxopropanoic acid
CID 87638147
4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile
CID 127048376
2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 43375326
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]-N,N-dimethylpropanamide
CID 87746566

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 2-amino-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutanoic acid (CID 87921851) is 2-amino-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 2-amino-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 2-amino-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutanoic acid is N#Cc1ccc(C(N)(CC(F)(F)F)C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 2-amino-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutanoic acid?
The InChIKey is XLSMKWLFUFPEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6N2O2/c13-11(14,15)5-10(20,9(21)22)7-2-1-6(4-19)8(3-7)12(16,17)18/h1-3H,5,20H2,(H,21,22).
What are the key properties of 2-amino-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutanoic acid?
2-amino-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutanoic acid has a molecular weight of 326.20 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 87921851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).