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

C12H11F4NO5 — CID 142778835

IUPAC2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3,4-dihydroxybutanoic acid
SMILESO=C(NC(C(=O)O)C(O)CO)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C12H11F4NO5/c13-5-1-2-6(7(3-5)12(14,15)16)10(20)17-9(11(21)22)8(19)4-18/h1-3,8-9,18-19H,4H2,(H,17,20)(H,21,22)
InChIKeyVARZHXCWSPDXDH-UHFFFAOYSA-N
MW325.21 g/mol
LogP0.38
Rot. Bonds5

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

2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3,4-dihydroxybutanoic acid (PubChem CID 142778835) has the molecular formula C12H11F4NO5 and a molecular weight of 325.21 g/mol. Its IUPAC name is 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3,4-dihydroxybutanoic acid
PubChem CID142778835
Molecular FormulaC12H11F4NO5
Molecular Weight325.21 g/mol
Exact Mass325.06
IUPAC Name2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3,4-dihydroxybutanoic acid
SMILESO=C(NC(C(=O)O)C(O)CO)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C12H11F4NO5/c13-5-1-2-6(7(3-5)12(14,15)16)10(20)17-9(11(21)22)8(19)4-18/h1-3,8-9,18-19H,4H2,(H,17,20)(H,21,22)
InChIKeyVARZHXCWSPDXDH-UHFFFAOYSA-N
XLogP0.38
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3,4-dihydroxy-1-(methylamino)-1-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzamide
CID 59432149
4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt
CID 178187701
2-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]-3-hydroxypropanoic acid
CID 107332587
heptadecyl 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739565
3-hydroxy-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 16776421
(2R)-2-[[4-amino-2-(trifluoromethyl)benzoyl]amino]pentanedioic acid
CID 177155034
4-fluoro-N-[1-hydroxy-3-(methylamino)-3-oxo-1-pyridin-3-ylpropan-2-yl]-2-(trifluoromethyl)benzamide
CID 59718431
6-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxylic acid
CID 22099714
(2R)-3-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 30048340
(2R)-2-[(2-chloro-4-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 114005057
2-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 117115583
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methylamino)ethanone
CID 117108344

Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3,4-dihydroxybutanoic acid?
The IUPAC name of 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3,4-dihydroxybutanoic acid (CID 142778835) is 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3,4-dihydroxybutanoic acid.
What is the SMILES notation for 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3,4-dihydroxybutanoic acid?
The canonical SMILES for 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3,4-dihydroxybutanoic acid is O=C(NC(C(=O)O)C(O)CO)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3,4-dihydroxybutanoic acid?
The InChIKey is VARZHXCWSPDXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NO5/c13-5-1-2-6(7(3-5)12(14,15)16)10(20)17-9(11(21)22)8(19)4-18/h1-3,8-9,18-19H,4H2,(H,17,20)(H,21,22).
What are the key properties of 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3,4-dihydroxybutanoic acid?
2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3,4-dihydroxybutanoic acid has a molecular weight of 325.21 g/mol, XLogP of 0.38, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3,4-dihydroxybutanoic acid is sourced from PubChem (CID 142778835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).