2-[[3-methoxy-4-(trifluoromethyl)phenyl]carbamoyl]-3-methylbutanoic acid

C14H16F3NO4 — CID 155954449

IUPAC2-[[3-methoxy-4-(trifluoromethyl)phenyl]carbamoyl]-3-methylbutanoic acid
SMILESCOc1cc(NC(=O)C(C(=O)O)C(C)C)ccc1C(F)(F)F
InChIInChI=1S/C14H16F3NO4/c1-7(2)11(13(20)21)12(19)18-8-4-5-9(14(15,16)17)10(6-8)22-3/h4-7,11H,1-3H3,(H,18,19)(H,20,21)
InChIKeyGYEQVJJMHLYZNC-UHFFFAOYSA-N
MW319.28 g/mol
LogP3.01
Rot. Bonds5

About 2-[[3-methoxy-4-(trifluoromethyl)phenyl]carbamoyl]-3-methylbutanoic acid

2-[[3-methoxy-4-(trifluoromethyl)phenyl]carbamoyl]-3-methylbutanoic acid (PubChem CID 155954449) has the molecular formula C14H16F3NO4 and a molecular weight of 319.28 g/mol. Its IUPAC name is 2-[[3-methoxy-4-(trifluoromethyl)phenyl]carbamoyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[3-methoxy-4-(trifluoromethyl)phenyl]carbamoyl]-3-methylbutanoic acid
PubChem CID155954449
Molecular FormulaC14H16F3NO4
Molecular Weight319.28 g/mol
Exact Mass319.10
IUPAC Name2-[[3-methoxy-4-(trifluoromethyl)phenyl]carbamoyl]-3-methylbutanoic acid
SMILESCOc1cc(NC(=O)C(C(=O)O)C(C)C)ccc1C(F)(F)F
InChIInChI=1S/C14H16F3NO4/c1-7(2)11(13(20)21)12(19)18-8-4-5-9(14(15,16)17)10(6-8)22-3/h4-7,11H,1-3H3,(H,18,19)(H,20,21)
InChIKeyGYEQVJJMHLYZNC-UHFFFAOYSA-N
XLogP3.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-[3-methoxy-4-(trifluoromethyl)phenyl]acetamide
CID 131964350
3-(4-fluoro-3-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 114899105
4-(3,4-dimethoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496094
N-(3-fluoro-4-methoxyphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925497
2-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)-3-methylbutanoic acid
CID 115186146
2-bromo-N-(3,4-dimethoxyphenyl)propanamide
CID 25219542
(2S)-2-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 119717616
4-[(2-amino-3,3-dimethylbutanoyl)amino]-2-methoxybenzoic acid
CID 107208073
(Z)-4-(3,4-dimethoxyanilino)-1,1,1-trifluoro-4-phenylbut-3-en-2-one
CID 135053034
3-(3-chloro-4-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 83550580
5-(tert-butylsulfonylamino)-N-[3-methoxy-4-(trifluoromethyl)phenyl]pentanamide
CID 20629897
N-[4-amino-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 16776651

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methoxy-4-(trifluoromethyl)phenyl]carbamoyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[3-methoxy-4-(trifluoromethyl)phenyl]carbamoyl]-3-methylbutanoic acid (CID 155954449) is 2-[[3-methoxy-4-(trifluoromethyl)phenyl]carbamoyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[3-methoxy-4-(trifluoromethyl)phenyl]carbamoyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[3-methoxy-4-(trifluoromethyl)phenyl]carbamoyl]-3-methylbutanoic acid is COc1cc(NC(=O)C(C(=O)O)C(C)C)ccc1C(F)(F)F.
What is the InChIKey of 2-[[3-methoxy-4-(trifluoromethyl)phenyl]carbamoyl]-3-methylbutanoic acid?
The InChIKey is GYEQVJJMHLYZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4/c1-7(2)11(13(20)21)12(19)18-8-4-5-9(14(15,16)17)10(6-8)22-3/h4-7,11H,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[3-methoxy-4-(trifluoromethyl)phenyl]carbamoyl]-3-methylbutanoic acid?
2-[[3-methoxy-4-(trifluoromethyl)phenyl]carbamoyl]-3-methylbutanoic acid has a molecular weight of 319.28 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methoxy-4-(trifluoromethyl)phenyl]carbamoyl]-3-methylbutanoic acid is sourced from PubChem (CID 155954449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).