3-benzyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid

C18H16F3NO3 — CID 2909895

IUPAC3-benzyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid
SMILESO=C(O)CC(Cc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3NO3/c19-18(20,21)14-7-4-8-15(11-14)22-17(25)13(10-16(23)24)9-12-5-2-1-3-6-12/h1-8,11,13H,9-10H2,(H,22,25)(H,23,24)
InChIKeyKLZJLKMHOSJFHN-UHFFFAOYSA-N
MW351.32 g/mol
LogP3.98
Rot. Bonds6

About 3-benzyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid

3-benzyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid (PubChem CID 2909895) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is 3-benzyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid.

Molecular Properties

Compound Name3-benzyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid
PubChem CID2909895
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name3-benzyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid
SMILESO=C(O)CC(Cc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3NO3/c19-18(20,21)14-7-4-8-15(11-14)22-17(25)13(10-16(23)24)9-12-5-2-1-3-6-12/h1-8,11,13H,9-10H2,(H,22,25)(H,23,24)
InChIKeyKLZJLKMHOSJFHN-UHFFFAOYSA-N
XLogP3.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

9,9,9-trifluoro-8-oxo-N-(3-phenylphenyl)nonanamide
CID 25023793
3-({[3-(Trifluoromethyl)phenyl]amino}carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2829240
2-((3,4-Dimethylphenyl)carbamoyl)cyclohexanecarboxylic acid
CID 2732796
2-[(1-Naphthylamino)carbonyl]cyclohexanecarboxylic acid
CID 307341
{1-[(3-Trifluoromethyl-phenylcarbamoyl)-methyl]-cyclopentyl}-acetic acid
CID 938060
Phthalanilic acid, 3'-(trifluoromethyl)-
CID 99467
4-[3,5-Di(trifluoromethyl)anilino]-4-oxobutanoic acid
CID 2797755
3-{[(2-Isopropylphenyl)amino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2887075
2-Benzyl-N-(4-fluoro-phenyl)-succinamic acid
CID 3133541
4-Oxo-3-(tetrahydrofuran-2-yl)-4-{[3-(trifluoromethyl)phenyl]amino}butanoic acid
CID 2907936
2-[(2-Fluorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2856339
2-[(4-Biphenylylamino)carbonyl]cyclohexanecarboxylic acid
CID 2883992

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid?
The IUPAC name of 3-benzyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid (CID 2909895) is 3-benzyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid.
What is the SMILES notation for 3-benzyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid?
The canonical SMILES for 3-benzyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid is O=C(O)CC(Cc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-benzyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid?
The InChIKey is KLZJLKMHOSJFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO3/c19-18(20,21)14-7-4-8-15(11-14)22-17(25)13(10-16(23)24)9-12-5-2-1-3-6-12/h1-8,11,13H,9-10H2,(H,22,25)(H,23,24).
What are the key properties of 3-benzyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid?
3-benzyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid has a molecular weight of 351.32 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid is sourced from PubChem (CID 2909895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).