3-benzamido-4,4,4-trifluorobutanoic acid

C11H10F3NO3 — CID 3487458

IUPAC3-benzamido-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(NC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H10F3NO3/c12-11(13,14)8(6-9(16)17)15-10(18)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,18)(H,16,17)
InChIKeyLIKDYNKJIFOVKF-UHFFFAOYSA-N
MW261.20 g/mol
LogP1.82
Rot. Bonds4

About 3-benzamido-4,4,4-trifluorobutanoic acid

3-benzamido-4,4,4-trifluorobutanoic acid (PubChem CID 3487458) has the molecular formula C11H10F3NO3 and a molecular weight of 261.20 g/mol. Its IUPAC name is 3-benzamido-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-benzamido-4,4,4-trifluorobutanoic acid
PubChem CID3487458
Molecular FormulaC11H10F3NO3
Molecular Weight261.20 g/mol
Exact Mass261.06
IUPAC Name3-benzamido-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(NC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H10F3NO3/c12-11(13,14)8(6-9(16)17)15-10(18)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,18)(H,16,17)
InChIKeyLIKDYNKJIFOVKF-UHFFFAOYSA-N
XLogP1.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(4-benzamido-5,5,5-trifluoropentyl) acetate;methane
CID 157327798
N-[(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]benzamide
CID 101120746
3-[(4-phenylbenzoyl)amino]-3-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 87913293
3-benzamido-3-phenylpropanoic acid
CID 2834576
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
4,4,4-trifluoro-3-[(1-methyltriazole-4-carbonyl)amino]butanoic acid
CID 138032082
(2S,5R)-2-benzamido-6,6,6-trifluoro-5-hydroxyhexanoic acid
CID 25323944
4,4,4-trifluoro-3-[(2-methoxypyridine-3-carbonyl)amino]butanoic acid
CID 138057760
N-(1-(18F)fluoropropan-2-yl)(18F)benzamide
CID 177440113
(3R)-3-benzamido-3-(4-fluorophenyl)propanoic acid
CID 717556
4,4,4-trifluoro-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoic acid
CID 138057763
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287

Frequently Asked Questions

What is the IUPAC name of 3-benzamido-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-benzamido-4,4,4-trifluorobutanoic acid (CID 3487458) is 3-benzamido-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-benzamido-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-benzamido-4,4,4-trifluorobutanoic acid is O=C(O)CC(NC(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of 3-benzamido-4,4,4-trifluorobutanoic acid?
The InChIKey is LIKDYNKJIFOVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO3/c12-11(13,14)8(6-9(16)17)15-10(18)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,18)(H,16,17).
What are the key properties of 3-benzamido-4,4,4-trifluorobutanoic acid?
3-benzamido-4,4,4-trifluorobutanoic acid has a molecular weight of 261.20 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzamido-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 3487458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).