2-[methyl(pentan-2-yl)amino]-5-(trifluoromethyl)benzoic acid

C14H18F3NO2 — CID 63514147

IUPAC2-[methyl(pentan-2-yl)amino]-5-(trifluoromethyl)benzoic acid
SMILESCCCC(C)N(C)c1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C14H18F3NO2/c1-4-5-9(2)18(3)12-7-6-10(14(15,16)17)8-11(12)13(19)20/h6-9H,4-5H2,1-3H3,(H,19,20)
InChIKeyTUXCVXHHPBGGSK-UHFFFAOYSA-N
MW289.30 g/mol
LogP4.03
Rot. Bonds5

About 2-[methyl(pentan-2-yl)amino]-5-(trifluoromethyl)benzoic acid

2-[methyl(pentan-2-yl)amino]-5-(trifluoromethyl)benzoic acid (PubChem CID 63514147) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-[methyl(pentan-2-yl)amino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[methyl(pentan-2-yl)amino]-5-(trifluoromethyl)benzoic acid
PubChem CID63514147
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name2-[methyl(pentan-2-yl)amino]-5-(trifluoromethyl)benzoic acid
SMILESCCCC(C)N(C)c1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C14H18F3NO2/c1-4-5-9(2)18(3)12-7-6-10(14(15,16)17)8-11(12)13(19)20/h6-9H,4-5H2,1-3H3,(H,19,20)
InChIKeyTUXCVXHHPBGGSK-UHFFFAOYSA-N
XLogP4.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N'-hydroxy-2-[methyl(pentan-2-yl)amino]-5-(trifluoromethyl)benzenecarboximidamide
CID 43572150
2-(pentan-2-ylamino)-5-(trifluoromethyl)benzoic acid
CID 63510340
2-[ethyl(1-methoxypropan-2-yl)amino]-5-(trifluoromethyl)benzoic acid
CID 62702861
2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid
CID 62711635
2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)benzoic acid
CID 63514861
2-[cyclopropylmethyl(ethyl)amino]-5-(trifluoromethyl)benzoic acid
CID 63940124
2-[cyclobutylmethyl(methyl)amino]-5-(trifluoromethyl)benzoic acid
CID 62856621
2-[[(2S)-2-aminopentanoyl]amino]-4-(trifluoromethyl)benzoic acid
CID 103871095
2-(2-methylpentan-3-ylamino)-5-(trifluoromethyl)benzoic acid
CID 63510052
2-[methyl(oxolan-2-ylmethyl)amino]-5-(trifluoromethyl)benzoic acid
CID 62702531
2-amino-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]pentanamide
CID 119832122
4-(bromomethyl)-N-methyl-N-pentan-2-yl-2-(trifluoromethyl)aniline
CID 107080462

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(pentan-2-yl)amino]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[methyl(pentan-2-yl)amino]-5-(trifluoromethyl)benzoic acid (CID 63514147) is 2-[methyl(pentan-2-yl)amino]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[methyl(pentan-2-yl)amino]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[methyl(pentan-2-yl)amino]-5-(trifluoromethyl)benzoic acid is CCCC(C)N(C)c1ccc(C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-[methyl(pentan-2-yl)amino]-5-(trifluoromethyl)benzoic acid?
The InChIKey is TUXCVXHHPBGGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-4-5-9(2)18(3)12-7-6-10(14(15,16)17)8-11(12)13(19)20/h6-9H,4-5H2,1-3H3,(H,19,20).
What are the key properties of 2-[methyl(pentan-2-yl)amino]-5-(trifluoromethyl)benzoic acid?
2-[methyl(pentan-2-yl)amino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 289.30 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(pentan-2-yl)amino]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 63514147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).