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

C10H9F4NO2 — CID 93491216

IUPAC(3S)-3-amino-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
SMILESN[C@@H](CC(=O)O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C10H9F4NO2/c11-9-5(7(15)4-8(16)17)2-1-3-6(9)10(12,13)14/h1-3,7H,4,15H2,(H,16,17)/t7-/m0/s1
InChIKeyHBKNFIAJLRDAQA-ZETCQYMHSA-N
MW251.18 g/mol
LogP2.32
Rot. Bonds3

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

(3S)-3-amino-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 93491216) has the molecular formula C10H9F4NO2 and a molecular weight of 251.18 g/mol. Its IUPAC name is (3S)-3-amino-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
PubChem CID93491216
Molecular FormulaC10H9F4NO2
Molecular Weight251.18 g/mol
Exact Mass251.06
IUPAC Name(3S)-3-amino-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
SMILESN[C@@H](CC(=O)O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C10H9F4NO2/c11-9-5(7(15)4-8(16)17)2-1-3-6(9)10(12,13)14/h1-3,7H,4,15H2,(H,16,17)/t7-/m0/s1
InChIKeyHBKNFIAJLRDAQA-ZETCQYMHSA-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-[2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 84706912
3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 79021947
(3S)-3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 79015985
ethyl (3S)-3-amino-2-fluoro-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171249008
1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 79016252
ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate
CID 29059632
(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-1-amine
CID 171227373
(3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid
CID 55272321
(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171227374
4-amino-3-[2-(trifluoromethyl)phenyl]hexanoic acid
CID 66098371
(3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 94425338
3-[2-(trifluoromethyl)phenyl]pentanedioic acid
CID 66618920

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of (3S)-3-amino-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoic acid (CID 93491216) is (3S)-3-amino-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-amino-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoic acid is N[C@@H](CC(=O)O)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of (3S)-3-amino-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is HBKNFIAJLRDAQA-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H9F4NO2/c11-9-5(7(15)4-8(16)17)2-1-3-6(9)10(12,13)14/h1-3,7H,4,15H2,(H,16,17)/t7-/m0/s1.
What are the key properties of (3S)-3-amino-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoic acid?
(3S)-3-amino-3-[2-fluoro-3-(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-[2-fluoro-3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 93491216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).