2-(pentan-2-ylamino)-5-(trifluoromethyl)benzoic acid

C13H16F3NO2 — CID 63510340

IUPAC2-(pentan-2-ylamino)-5-(trifluoromethyl)benzoic acid
SMILESCCCC(C)Nc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C13H16F3NO2/c1-3-4-8(2)17-11-6-5-9(13(14,15)16)7-10(11)12(18)19/h5-8,17H,3-4H2,1-2H3,(H,18,19)
InChIKeyNPXAYCCOKJUSFR-UHFFFAOYSA-N
MW275.27 g/mol
LogP4.00
Rot. Bonds5

About 2-(pentan-2-ylamino)-5-(trifluoromethyl)benzoic acid

2-(pentan-2-ylamino)-5-(trifluoromethyl)benzoic acid (PubChem CID 63510340) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 2-(pentan-2-ylamino)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(pentan-2-ylamino)-5-(trifluoromethyl)benzoic acid
PubChem CID63510340
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name2-(pentan-2-ylamino)-5-(trifluoromethyl)benzoic acid
SMILESCCCC(C)Nc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C13H16F3NO2/c1-3-4-8(2)17-11-6-5-9(13(14,15)16)7-10(11)12(18)19/h5-8,17H,3-4H2,1-2H3,(H,18,19)
InChIKeyNPXAYCCOKJUSFR-UHFFFAOYSA-N
XLogP4.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid
CID 62711635
2-(2-methylpentan-3-ylamino)-5-(trifluoromethyl)benzoic acid
CID 63510052
2-(butylamino)-5-(trifluoromethyl)benzoic acid
CID 22143324
2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-(trifluoromethyl)benzoic acid
CID 106345777
2-[methyl(pentan-2-yl)amino]-5-(trifluoromethyl)benzoic acid
CID 63514147
2-methyl-N-pentan-2-yl-5-(trifluoromethyl)aniline
CID 66481332
2-[[(2R)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid
CID 93293867
2-[[(2S)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid
CID 93293868
2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66270088
2-(3-methylbutanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66269531
3-(pentan-2-ylamino)naphthalene-2-carboxylic acid
CID 107886429
2-(propylcarbamoylamino)-5-(trifluoromethyl)benzoic acid
CID 66269363

Frequently Asked Questions

What is the IUPAC name of 2-(pentan-2-ylamino)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(pentan-2-ylamino)-5-(trifluoromethyl)benzoic acid (CID 63510340) is 2-(pentan-2-ylamino)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(pentan-2-ylamino)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(pentan-2-ylamino)-5-(trifluoromethyl)benzoic acid is CCCC(C)Nc1ccc(C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-(pentan-2-ylamino)-5-(trifluoromethyl)benzoic acid?
The InChIKey is NPXAYCCOKJUSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-3-4-8(2)17-11-6-5-9(13(14,15)16)7-10(11)12(18)19/h5-8,17H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 2-(pentan-2-ylamino)-5-(trifluoromethyl)benzoic acid?
2-(pentan-2-ylamino)-5-(trifluoromethyl)benzoic acid has a molecular weight of 275.27 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pentan-2-ylamino)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 63510340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).