4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-hydroxybutanoic acid

C12H11F4NO4 — CID 107832350

IUPAC4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-hydroxybutanoic acid
SMILESO=C(NCCC(O)C(=O)O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C12H11F4NO4/c13-9-6(2-1-3-7(9)12(14,15)16)10(19)17-5-4-8(18)11(20)21/h1-3,8,18H,4-5H2,(H,17,19)(H,20,21)
InChIKeyBXBRYUPXXJEFJD-UHFFFAOYSA-N
MW309.22 g/mol
LogP1.41
Rot. Bonds5

About 4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-hydroxybutanoic acid

4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-hydroxybutanoic acid (PubChem CID 107832350) has the molecular formula C12H11F4NO4 and a molecular weight of 309.22 g/mol. Its IUPAC name is 4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-hydroxybutanoic acid
PubChem CID107832350
Molecular FormulaC12H11F4NO4
Molecular Weight309.22 g/mol
Exact Mass309.06
IUPAC Name4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-hydroxybutanoic acid
SMILESO=C(NCCC(O)C(=O)O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C12H11F4NO4/c13-9-6(2-1-3-7(9)12(14,15)16)10(19)17-5-4-8(18)11(20)21/h1-3,8,18H,4-5H2,(H,17,19)(H,20,21)
InChIKeyBXBRYUPXXJEFJD-UHFFFAOYSA-N
XLogP1.41
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.22
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-N-(3-hydroxypentyl)-3-(trifluoromethyl)benzamide
CID 115703490
N-[2-(carbamoylamino)ethyl]-2-fluoro-3-(trifluoromethyl)benzamide
CID 79885734
(2S)-4-[(2-tert-butylbenzoyl)amino]-2-hydroxybutanoic acid
CID 107834398
N-(2-cyclopropylethyl)-2-fluoro-3-(trifluoromethyl)benzamide
CID 79885002
(2S)-2-hydroxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 107835137
2-fluoro-N-[2-(methylsulfamoyl)ethyl]-3-(trifluoromethyl)benzamide
CID 102685069
N-[3-(dimethylamino)-3-oxopropyl]-2-fluoro-3-(trifluoromethyl)benzamide
CID 79883906
2-hydroxy-4-(naphthalene-1-carbonylamino)butanoic acid
CID 107832638
4-[(2-chlorobenzoyl)amino]-2-hydroxybutanoic acid
CID 107832377
N-(2-chloroprop-2-enyl)-2-fluoro-3-(trifluoromethyl)benzamide
CID 115681898
methyl 2-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]acetate
CID 79885001
2-fluoro-N-hydroxy-3-(trifluoromethyl)benzamide
CID 18696136

Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-hydroxybutanoic acid?
The IUPAC name of 4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-hydroxybutanoic acid (CID 107832350) is 4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-hydroxybutanoic acid.
What is the SMILES notation for 4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-hydroxybutanoic acid?
The canonical SMILES for 4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-hydroxybutanoic acid is O=C(NCCC(O)C(=O)O)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of 4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-hydroxybutanoic acid?
The InChIKey is BXBRYUPXXJEFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NO4/c13-9-6(2-1-3-7(9)12(14,15)16)10(19)17-5-4-8(18)11(20)21/h1-3,8,18H,4-5H2,(H,17,19)(H,20,21).
What are the key properties of 4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-hydroxybutanoic acid?
4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-hydroxybutanoic acid has a molecular weight of 309.22 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107832350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).