2-(3-methylbutanoylamino)-5-(trifluoromethyl)benzoic acid

C13H14F3NO3 — CID 66269531

IUPAC2-(3-methylbutanoylamino)-5-(trifluoromethyl)benzoic acid
SMILESCC(C)CC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C13H14F3NO3/c1-7(2)5-11(18)17-10-4-3-8(13(14,15)16)6-9(10)12(19)20/h3-4,6-7H,5H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyAPYWFQUYGNNHPH-UHFFFAOYSA-N
MW289.25 g/mol
LogP3.39
Rot. Bonds4

About 2-(3-methylbutanoylamino)-5-(trifluoromethyl)benzoic acid

2-(3-methylbutanoylamino)-5-(trifluoromethyl)benzoic acid (PubChem CID 66269531) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is 2-(3-methylbutanoylamino)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(3-methylbutanoylamino)-5-(trifluoromethyl)benzoic acid
PubChem CID66269531
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name2-(3-methylbutanoylamino)-5-(trifluoromethyl)benzoic acid
SMILESCC(C)CC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C13H14F3NO3/c1-7(2)5-11(18)17-10-4-3-8(13(14,15)16)6-9(10)12(19)20/h3-4,6-7H,5H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyAPYWFQUYGNNHPH-UHFFFAOYSA-N
XLogP3.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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-aminoacetyl)amino]-5-(trifluoromethyl)benzoic acid
CID 66270672
2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66270088
2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-(trifluoromethyl)benzoic acid
CID 79203995
2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid
CID 62711635
4-tert-butyl-2-(3-methylbutanoylamino)benzoic acid
CID 59808561
5-ethyl-2-(3-methylbutanoylamino)benzoic acid
CID 110465723
2-(methylcarbamoylamino)-5-(trifluoromethyl)benzoic acid
CID 22268814
2-(2-methylpentan-3-ylamino)-5-(trifluoromethyl)benzoic acid
CID 63510052
2-(propylcarbamoylamino)-5-(trifluoromethyl)benzoic acid
CID 66269363
2-(pentan-2-ylamino)-5-(trifluoromethyl)benzoic acid
CID 63510340
2-(propan-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid
CID 66269364
3,4-bis(3-methylbutanoylamino)benzoic acid
CID 5099816

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutanoylamino)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(3-methylbutanoylamino)-5-(trifluoromethyl)benzoic acid (CID 66269531) is 2-(3-methylbutanoylamino)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(3-methylbutanoylamino)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(3-methylbutanoylamino)-5-(trifluoromethyl)benzoic acid is CC(C)CC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-(3-methylbutanoylamino)-5-(trifluoromethyl)benzoic acid?
The InChIKey is APYWFQUYGNNHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-7(2)5-11(18)17-10-4-3-8(13(14,15)16)6-9(10)12(19)20/h3-4,6-7H,5H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-(3-methylbutanoylamino)-5-(trifluoromethyl)benzoic acid?
2-(3-methylbutanoylamino)-5-(trifluoromethyl)benzoic acid has a molecular weight of 289.25 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutanoylamino)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 66269531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).