(2S)-3-fluoro-2-[3-(trifluoromethyl)anilino]butanoic acid

C11H11F4NO2 — CID 67368661

IUPAC(2S)-3-fluoro-2-[3-(trifluoromethyl)anilino]butanoic acid
SMILESCC(F)[C@@H](Nc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C11H11F4NO2/c1-6(12)9(10(17)18)16-8-4-2-3-7(5-8)11(13,14)15/h2-6,9,16H,1H3,(H,17,18)/t6?,9-/m1/s1
InChIKeyUQMFSWFZNAVAEP-IOJJLOCKSA-N
MW265.21 g/mol
LogP2.93
Rot. Bonds4

About (2S)-3-fluoro-2-[3-(trifluoromethyl)anilino]butanoic acid

(2S)-3-fluoro-2-[3-(trifluoromethyl)anilino]butanoic acid (PubChem CID 67368661) has the molecular formula C11H11F4NO2 and a molecular weight of 265.21 g/mol. Its IUPAC name is (2S)-3-fluoro-2-[3-(trifluoromethyl)anilino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-fluoro-2-[3-(trifluoromethyl)anilino]butanoic acid
PubChem CID67368661
Molecular FormulaC11H11F4NO2
Molecular Weight265.21 g/mol
Exact Mass265.07
IUPAC Name(2S)-3-fluoro-2-[3-(trifluoromethyl)anilino]butanoic acid
SMILESCC(F)[C@@H](Nc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C11H11F4NO2/c1-6(12)9(10(17)18)16-8-4-2-3-7(5-8)11(13,14)15/h2-6,9,16H,1H3,(H,17,18)/t6?,9-/m1/s1
InChIKeyUQMFSWFZNAVAEP-IOJJLOCKSA-N
XLogP2.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.21
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
CID 78972964
N-prop-2-ynyl-2-[3-(trifluoromethyl)anilino]propanamide
CID 43112941
3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
CID 43238852
(2R)-2-phenoxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 879678
3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 43079375
2-methyl-3-sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 167244697
2-[[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845440
methyl (2S)-3-phenyl-2-[3-(trifluoromethyl)anilino]propanoate
CID 162417638
tert-butyl N-[2-[3-(trifluoromethyl)anilino]propyl]carbamate
CID 103387055
(2S)-2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 22690700
(E)-4-methyl-N-[3-(trifluoromethyl)phenyl]pent-2-enamide
CID 127125729
(2S)-2-[3-(trifluoromethyl)anilino]pentanamide
CID 91617003

Frequently Asked Questions

What is the IUPAC name of (2S)-3-fluoro-2-[3-(trifluoromethyl)anilino]butanoic acid?
The IUPAC name of (2S)-3-fluoro-2-[3-(trifluoromethyl)anilino]butanoic acid (CID 67368661) is (2S)-3-fluoro-2-[3-(trifluoromethyl)anilino]butanoic acid.
What is the SMILES notation for (2S)-3-fluoro-2-[3-(trifluoromethyl)anilino]butanoic acid?
The canonical SMILES for (2S)-3-fluoro-2-[3-(trifluoromethyl)anilino]butanoic acid is CC(F)[C@@H](Nc1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (2S)-3-fluoro-2-[3-(trifluoromethyl)anilino]butanoic acid?
The InChIKey is UQMFSWFZNAVAEP-IOJJLOCKSA-N. The full InChI is InChI=1S/C11H11F4NO2/c1-6(12)9(10(17)18)16-8-4-2-3-7(5-8)11(13,14)15/h2-6,9,16H,1H3,(H,17,18)/t6?,9-/m1/s1.
What are the key properties of (2S)-3-fluoro-2-[3-(trifluoromethyl)anilino]butanoic acid?
(2S)-3-fluoro-2-[3-(trifluoromethyl)anilino]butanoic acid has a molecular weight of 265.21 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-fluoro-2-[3-(trifluoromethyl)anilino]butanoic acid is sourced from PubChem (CID 67368661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).