(3S)-3-amino-3-[4-(difluoromethyl)phenyl]propanoic acid

C10H11F2NO2 — CID 79016031

IUPAC(3S)-3-amino-3-[4-(difluoromethyl)phenyl]propanoic acid
SMILESN[C@@H](CC(=O)O)c1ccc(C(F)F)cc1
InChIInChI=1S/C10H11F2NO2/c11-10(12)7-3-1-6(2-4-7)8(13)5-9(14)15/h1-4,8,10H,5,13H2,(H,14,15)/t8-/m0/s1
InChIKeyVSQHLMUGLHSFKV-QMMMGPOBSA-N
MW215.20 g/mol
LogP2.10
Rot. Bonds4

About (3S)-3-amino-3-[4-(difluoromethyl)phenyl]propanoic acid

(3S)-3-amino-3-[4-(difluoromethyl)phenyl]propanoic acid (PubChem CID 79016031) has the molecular formula C10H11F2NO2 and a molecular weight of 215.20 g/mol. Its IUPAC name is (3S)-3-amino-3-[4-(difluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-[4-(difluoromethyl)phenyl]propanoic acid
PubChem CID79016031
Molecular FormulaC10H11F2NO2
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name(3S)-3-amino-3-[4-(difluoromethyl)phenyl]propanoic acid
SMILESN[C@@H](CC(=O)O)c1ccc(C(F)F)cc1
InChIInChI=1S/C10H11F2NO2/c11-10(12)7-3-1-6(2-4-7)8(13)5-9(14)15/h1-4,8,10H,5,13H2,(H,14,15)/t8-/m0/s1
InChIKeyVSQHLMUGLHSFKV-QMMMGPOBSA-N
XLogP2.10
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-3-(4-chlorophenyl)propanoic acid;azane
CID 175752194
3-amino-3-(4-carbamoylphenyl)propanoic acid
CID 84675902
methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate
CID 79018359
(3S)-3-amino-3-[3-bromo-5-(difluoromethyl)phenyl]propanoic acid
CID 130177193
(3R)-3-amino-3-(4-ethynylphenyl)propanoic acid
CID 130649831
(3R)-3-amino-3-[4-(methylamino)phenyl]propanoic acid
CID 130649436
3-amino-3-(4-pyrrolidin-1-ylphenyl)propanoic acid
CID 53417398
(3S)-3-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24832880
(3R)-3-amino-3-(4-propylphenyl)propanoic acid
CID 95997919
(3S)-3-amino-3-(4-pyridin-4-ylphenyl)propanoic acid
CID 124679314
(3R)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 940967
3-amino-3-[3-(1-fluoroethyl)-4-hydroxyphenyl]propanoic acid
CID 84691068

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[4-(difluoromethyl)phenyl]propanoic acid?
The IUPAC name of (3S)-3-amino-3-[4-(difluoromethyl)phenyl]propanoic acid (CID 79016031) is (3S)-3-amino-3-[4-(difluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-[4-(difluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-amino-3-[4-(difluoromethyl)phenyl]propanoic acid is N[C@@H](CC(=O)O)c1ccc(C(F)F)cc1.
What is the InChIKey of (3S)-3-amino-3-[4-(difluoromethyl)phenyl]propanoic acid?
The InChIKey is VSQHLMUGLHSFKV-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11F2NO2/c11-10(12)7-3-1-6(2-4-7)8(13)5-9(14)15/h1-4,8,10H,5,13H2,(H,14,15)/t8-/m0/s1.
What are the key properties of (3S)-3-amino-3-[4-(difluoromethyl)phenyl]propanoic acid?
(3S)-3-amino-3-[4-(difluoromethyl)phenyl]propanoic acid has a molecular weight of 215.20 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[4-(difluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 79016031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).