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

C9H7F4NO2 — CID 66512908

IUPAC(2S)-2-amino-2-[2-fluoro-6-(trifluoromethyl)phenyl]acetic acid
SMILESN[C@H](C(=O)O)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C9H7F4NO2/c10-5-3-1-2-4(9(11,12)13)6(5)7(14)8(15)16/h1-3,7H,14H2,(H,15,16)/t7-/m0/s1
InChIKeyFDBDQROIKGTYMO-ZETCQYMHSA-N
MW237.15 g/mol
LogP1.93
Rot. Bonds2

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

(2S)-2-amino-2-[2-fluoro-6-(trifluoromethyl)phenyl]acetic acid (PubChem CID 66512908) has the molecular formula C9H7F4NO2 and a molecular weight of 237.15 g/mol. Its IUPAC name is (2S)-2-amino-2-[2-fluoro-6-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-[2-fluoro-6-(trifluoromethyl)phenyl]acetic acid
PubChem CID66512908
Molecular FormulaC9H7F4NO2
Molecular Weight237.15 g/mol
Exact Mass237.04
IUPAC Name(2S)-2-amino-2-[2-fluoro-6-(trifluoromethyl)phenyl]acetic acid
SMILESN[C@H](C(=O)O)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C9H7F4NO2/c10-5-3-1-2-4(9(11,12)13)6(5)7(14)8(15)16/h1-3,7H,14H2,(H,15,16)/t7-/m0/s1
InChIKeyFDBDQROIKGTYMO-ZETCQYMHSA-N
XLogP1.93
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.15
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[2-fluoro-6-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 57032402
(2R)-2-amino-2-(2-fluoro-6-hydroxyphenyl)acetic acid
CID 130640522
(2R)-2-[2-fluoro-6-(trifluoromethyl)phenyl]-2-hydroxyacetamide
CID 99645736
(2R)-2-amino-2-(2-fluoro-6-methylphenyl)acetic acid
CID 130997783
(1S)-2,2-difluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethanamine
CID 131585699
2-amino-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethanol
CID 77129940
(2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]acetic acid
CID 66513387
(1R)-2,2-difluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171242250
(2S,3S)-3-amino-1,1,1-trifluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]propan-2-ol
CID 171269053
(3S)-3-amino-3-[2-fluoro-6-(trifluoromethyl)phenyl]propan-1-ol
CID 171227356
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride
CID 171227307
ethyl (3R)-3-amino-2,2-difluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanoate
CID 171242247

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[2-fluoro-6-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of (2S)-2-amino-2-[2-fluoro-6-(trifluoromethyl)phenyl]acetic acid (CID 66512908) is (2S)-2-amino-2-[2-fluoro-6-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for (2S)-2-amino-2-[2-fluoro-6-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for (2S)-2-amino-2-[2-fluoro-6-(trifluoromethyl)phenyl]acetic acid is N[C@H](C(=O)O)c1c(F)cccc1C(F)(F)F.
What is the InChIKey of (2S)-2-amino-2-[2-fluoro-6-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is FDBDQROIKGTYMO-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H7F4NO2/c10-5-3-1-2-4(9(11,12)13)6(5)7(14)8(15)16/h1-3,7H,14H2,(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-2-[2-fluoro-6-(trifluoromethyl)phenyl]acetic acid?
(2S)-2-amino-2-[2-fluoro-6-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 237.15 g/mol, XLogP of 1.93, 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-[2-fluoro-6-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 66512908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).