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

C13H16F3NO4 — CID 106162705

IUPAC4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid
SMILESCOCC(CCO)Nc1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO4/c1-21-7-9(4-5-18)17-8-2-3-10(12(19)20)11(6-8)13(14,15)16/h2-3,6,9,17-18H,4-5,7H2,1H3,(H,19,20)
InChIKeyQVZYPZQGCOAFMA-UHFFFAOYSA-N
MW307.27 g/mol
LogP2.21
Rot. Bonds7

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

4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid (PubChem CID 106162705) has the molecular formula C13H16F3NO4 and a molecular weight of 307.27 g/mol. Its IUPAC name is 4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid
PubChem CID106162705
Molecular FormulaC13H16F3NO4
Molecular Weight307.27 g/mol
Exact Mass307.10
IUPAC Name4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid
SMILESCOCC(CCO)Nc1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO4/c1-21-7-9(4-5-18)17-8-2-3-10(12(19)20)11(6-8)13(14,15)16/h2-3,6,9,17-18H,4-5,7H2,1H3,(H,19,20)
InChIKeyQVZYPZQGCOAFMA-UHFFFAOYSA-N
XLogP2.21
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methoxybutan-2-ylamino)-2-(trifluoromethyl)benzoic acid
CID 64605960
2-[(4-hydroxy-1-methoxybutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 106162711
4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid
CID 79245507
4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbenzoic acid
CID 106190150
4-(1-methoxypentan-2-ylamino)-2-methylbenzoic acid
CID 81281965
2-bromo-3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
CID 106162699
2-bromo-4-(1-methoxypentan-2-ylamino)benzoic acid
CID 107282124
4-(hex-1-yn-3-ylamino)-2-(trifluoromethyl)benzoic acid
CID 106232974
2-fluoro-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid
CID 106162247
3-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
CID 106162697
4-(1-methoxypropan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43138605
4-[(2,2,3,3-tetramethylcyclopropyl)amino]-2-(trifluoromethyl)benzoic acid
CID 79361520

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid (CID 106162705) is 4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid is COCC(CCO)Nc1ccc(C(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid?
The InChIKey is QVZYPZQGCOAFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO4/c1-21-7-9(4-5-18)17-8-2-3-10(12(19)20)11(6-8)13(14,15)16/h2-3,6,9,17-18H,4-5,7H2,1H3,(H,19,20).
What are the key properties of 4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid?
4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid has a molecular weight of 307.27 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 106162705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).