(3S)-3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid

C10H9F4NO2 — CID 79015985

IUPAC(3S)-3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
SMILESN[C@@H](CC(=O)O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C10H9F4NO2/c11-5-1-2-6(8(15)4-9(16)17)7(3-5)10(12,13)14/h1-3,8H,4,15H2,(H,16,17)/t8-/m0/s1
InChIKeyOXZRTZRCBDIZEV-QMMMGPOBSA-N
MW251.18 g/mol
LogP2.32
Rot. Bonds3

About (3S)-3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid

(3S)-3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 79015985) has the molecular formula C10H9F4NO2 and a molecular weight of 251.18 g/mol. Its IUPAC name is (3S)-3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
PubChem CID79015985
Molecular FormulaC10H9F4NO2
Molecular Weight251.18 g/mol
Exact Mass251.06
IUPAC Name(3S)-3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
SMILESN[C@@H](CC(=O)O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C10H9F4NO2/c11-5-1-2-6(8(15)4-9(16)17)7(3-5)10(12,13)14/h1-3,8H,4,15H2,(H,16,17)/t8-/m0/s1
InChIKeyOXZRTZRCBDIZEV-QMMMGPOBSA-N
XLogP2.32
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.18
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 79021947
(1S)-2-fluoro-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethanamine
CID 131361853
2-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide
CID 68716892
(3S)-3-amino-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
CID 93491216
3-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 117116266
(3S)-3-amino-3-(5-fluoro-2-hydroxyphenyl)propanoic acid;hydrochloride
CID 162344213
(1S)-4,4,4-trifluoro-1-[4-fluoro-2-(trifluoromethyl)phenyl]butan-1-amine
CID 171228633
(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]butan-1-amine
CID 79021125
3-amino-3-[2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 84706912
3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
CID 79021977
3-amino-3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propanoic acid
CID 117470290
(1R)-2-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethanol
CID 129381916

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of (3S)-3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid (CID 79015985) is (3S)-3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid is N[C@@H](CC(=O)O)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of (3S)-3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is OXZRTZRCBDIZEV-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H9F4NO2/c11-5-1-2-6(8(15)4-9(16)17)7(3-5)10(12,13)14/h1-3,8H,4,15H2,(H,16,17)/t8-/m0/s1.
What are the key properties of (3S)-3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid?
(3S)-3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 251.18 g/mol, XLogP of 2.32, 3 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-fluoro-2-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 79015985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).