2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)benzoic acid

C13H14F3NO3 — CID 79532501

IUPAC2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)benzoic acid
SMILESCC(C)(C)C(=O)Nc1cc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C13H14F3NO3/c1-12(2,3)11(20)17-9-6-7(13(14,15)16)4-5-8(9)10(18)19/h4-6H,1-3H3,(H,17,20)(H,18,19)
InChIKeyDJBHRSITAFUYCN-UHFFFAOYSA-N
MW289.25 g/mol
LogP3.39
Rot. Bonds2

About 2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)benzoic acid

2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)benzoic acid (PubChem CID 79532501) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)benzoic acid
PubChem CID79532501
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)benzoic acid
SMILESCC(C)(C)C(=O)Nc1cc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C13H14F3NO3/c1-12(2,3)11(20)17-9-6-7(13(14,15)16)4-5-8(9)10(18)19/h4-6H,1-3H3,(H,17,20)(H,18,19)
InChIKeyDJBHRSITAFUYCN-UHFFFAOYSA-N
XLogP3.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-amino-2-methylbutanoyl)amino]-4-(trifluoromethyl)benzoic acid
CID 79812505
2,2-dimethyl-N-[2-methyl-5-(trifluoromethyl)phenyl]propanamide
CID 66475481
2-(cyclopent-3-ene-1-carbonylamino)-4-(trifluoromethyl)benzoic acid
CID 79530221
2-[3-(methylamino)propanoylamino]-4-(trifluoromethyl)benzoic acid
CID 79532254
2-(prop-2-ynylcarbamoylamino)-4-(trifluoromethyl)benzoic acid
CID 79532829
2-[[(2S)-2-aminopentanoyl]amino]-4-(trifluoromethyl)benzoic acid
CID 103871095
2-(furan-2-carbonylamino)-4-(trifluoromethyl)benzoic acid
CID 79530106
2-(methylcarbamoylamino)-5-(trifluoromethyl)benzoic acid
CID 22268814
2-(4-bromo-2-methylanilino)-4-(trifluoromethyl)benzoic acid
CID 155452295
2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66270088
2-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzoic acid
CID 114093515
2-methoxy-4-(trifluoromethyl)benzoic acid
CID 3690873

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)benzoic acid (CID 79532501) is 2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)benzoic acid is CC(C)(C)C(=O)Nc1cc(C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)benzoic acid?
The InChIKey is DJBHRSITAFUYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-12(2,3)11(20)17-9-6-7(13(14,15)16)4-5-8(9)10(18)19/h4-6H,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)benzoic acid?
2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)benzoic acid has a molecular weight of 289.25 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 79532501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).