2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid

C12H12F3NO3 — CID 66270088

IUPAC2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid
SMILESCC(C)C(=O)Nc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C12H12F3NO3/c1-6(2)10(17)16-9-4-3-7(12(13,14)15)5-8(9)11(18)19/h3-6H,1-2H3,(H,16,17)(H,18,19)
InChIKeyUXUSODBUDBXEMF-UHFFFAOYSA-N
MW275.23 g/mol
LogP3.00
Rot. Bonds3

About 2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid

2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid (PubChem CID 66270088) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is 2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid
PubChem CID66270088
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid
SMILESCC(C)C(=O)Nc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C12H12F3NO3/c1-6(2)10(17)16-9-4-3-7(12(13,14)15)5-8(9)11(18)19/h3-6H,1-2H3,(H,16,17)(H,18,19)
InChIKeyUXUSODBUDBXEMF-UHFFFAOYSA-N
XLogP3.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-(trifluoromethyl)benzoic acid
CID 79203995
N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 112556231
2-(methylcarbamoylamino)-5-(trifluoromethyl)benzoic acid
CID 22268814
2-(3-methylbutanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66269531
2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid
CID 62711635
2-(propylcarbamoylamino)-5-(trifluoromethyl)benzoic acid
CID 66269363
2-(propan-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid
CID 66269364
3-carboxy-4-(2-methylpropanoylamino)phenolate
CID 54678847
2-[(2-aminoacetyl)amino]-5-(trifluoromethyl)benzoic acid
CID 66270672
2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-(trifluoromethyl)benzoic acid
CID 106345777
2-(pentan-2-ylamino)-5-(trifluoromethyl)benzoic acid
CID 63510340
2-(2-methylpentan-3-ylamino)-5-(trifluoromethyl)benzoic acid
CID 63510052

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid (CID 66270088) is 2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid is CC(C)C(=O)Nc1ccc(C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid?
The InChIKey is UXUSODBUDBXEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-6(2)10(17)16-9-4-3-7(12(13,14)15)5-8(9)11(18)19/h3-6H,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid?
2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid has a molecular weight of 275.23 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 66270088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).