4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid

C13H16F3NO3 — CID 79245507

IUPAC4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid
SMILESCC(C)C(CO)Nc1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO3/c1-7(2)11(6-18)17-8-3-4-9(12(19)20)10(5-8)13(14,15)16/h3-5,7,11,17-18H,6H2,1-2H3,(H,19,20)
InChIKeyVUHKIXHBWQUXEU-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.83
Rot. Bonds5

About 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid

4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid (PubChem CID 79245507) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid
PubChem CID79245507
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid
SMILESCC(C)C(CO)Nc1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO3/c1-7(2)11(6-18)17-8-3-4-9(12(19)20)10(5-8)13(14,15)16/h3-5,7,11,17-18H,6H2,1-2H3,(H,19,20)
InChIKeyVUHKIXHBWQUXEU-UHFFFAOYSA-N
XLogP2.83
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
CID 79245176
2-[4-(aminomethyl)-3-(trifluoromethyl)anilino]-3-methylbutan-1-ol
CID 79254725
4-(4-methoxybutan-2-ylamino)-2-(trifluoromethyl)benzoic acid
CID 64605960
4-(hex-1-yn-3-ylamino)-2-(trifluoromethyl)benzoic acid
CID 106232974
4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid
CID 106162705
4-[(2,2,3,3-tetramethylcyclopropyl)amino]-2-(trifluoromethyl)benzoic acid
CID 79361520
2-(4-fluoro-3-methylanilino)-3-methylbutan-1-ol
CID 115137256
4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709766
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridine-2-carboxylic acid
CID 79250554
4-(2-methylsulfanylethylamino)-2-(trifluoromethyl)benzoic acid
CID 63962749
5-[1-(dimethylamino)propan-2-ylamino]-2-(trifluoromethyl)benzoic acid
CID 82950080
3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol
CID 79247376

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid (CID 79245507) is 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid is CC(C)C(CO)Nc1ccc(C(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid?
The InChIKey is VUHKIXHBWQUXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-7(2)11(6-18)17-8-3-4-9(12(19)20)10(5-8)13(14,15)16/h3-5,7,11,17-18H,6H2,1-2H3,(H,19,20).
What are the key properties of 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid?
4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid has a molecular weight of 291.27 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 79245507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).