(2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]acetic acid

C9H6ClF4NO2 — CID 66513387

IUPAC(2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]acetic acid
SMILESN[C@H](C(=O)O)c1c(C(F)(F)F)ccc(Cl)c1F
InChIInChI=1S/C9H6ClF4NO2/c10-4-2-1-3(9(12,13)14)5(6(4)11)7(15)8(16)17/h1-2,7H,15H2,(H,16,17)/t7-/m0/s1
InChIKeyCRAZVBFUONIKHE-ZETCQYMHSA-N
MW271.60 g/mol
LogP2.58
Rot. Bonds2

About (2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]acetic acid

(2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]acetic acid (PubChem CID 66513387) has the molecular formula C9H6ClF4NO2 and a molecular weight of 271.60 g/mol. Its IUPAC name is (2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]acetic acid
PubChem CID66513387
Molecular FormulaC9H6ClF4NO2
Molecular Weight271.60 g/mol
Exact Mass271.00
IUPAC Name(2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]acetic acid
SMILESN[C@H](C(=O)O)c1c(C(F)(F)F)ccc(Cl)c1F
InChIInChI=1S/C9H6ClF4NO2/c10-4-2-1-3(9(12,13)14)5(6(4)11)7(15)8(16)17/h1-2,7H,15H2,(H,16,17)/t7-/m0/s1
InChIKeyCRAZVBFUONIKHE-ZETCQYMHSA-N
XLogP2.58
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.60
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 171269606
(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171228849
(2S)-2-amino-2-[2-fluoro-6-(trifluoromethyl)phenyl]acetic acid
CID 66512908
methyl (3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]propanoate
CID 171242740
1-chloro-2-fluoro-3-propan-2-yl-4-(trifluoromethyl)benzene
CID 58901637
(4S)-4-amino-4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butan-1-ol
CID 171228882
(1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171263928
(1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
CID 171263939
(1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclopentylethanol;hydrochloride
CID 171269599
(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171228872
2-amino-2-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]acetic acid
CID 117447457
(R)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclopentylmethanamine;hydrochloride
CID 171209273

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of (2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]acetic acid (CID 66513387) is (2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for (2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for (2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]acetic acid is N[C@H](C(=O)O)c1c(C(F)(F)F)ccc(Cl)c1F.
What is the InChIKey of (2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is CRAZVBFUONIKHE-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H6ClF4NO2/c10-4-2-1-3(9(12,13)14)5(6(4)11)7(15)8(16)17/h1-2,7H,15H2,(H,16,17)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]acetic acid?
(2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 271.60 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 66513387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).