2-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzoic acid

C12H14F3NO3 — CID 114093515

IUPAC2-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzoic acid
SMILESCC(C)(O)CNc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C12H14F3NO3/c1-11(2,19)6-16-9-4-3-7(12(13,14)15)5-8(9)10(17)18/h3-5,16,19H,6H2,1-2H3,(H,17,18)
InChIKeyLQLSEWXSOHDHPY-UHFFFAOYSA-N
MW277.24 g/mol
LogP2.59
Rot. Bonds4

About 2-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzoic acid

2-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzoic acid (PubChem CID 114093515) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is 2-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzoic acid
PubChem CID114093515
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Name2-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzoic acid
SMILESCC(C)(O)CNc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C12H14F3NO3/c1-11(2,19)6-16-9-4-3-7(12(13,14)15)5-8(9)10(17)18/h3-5,16,19H,6H2,1-2H3,(H,17,18)
InChIKeyLQLSEWXSOHDHPY-UHFFFAOYSA-N
XLogP2.59
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(butylamino)-5-(trifluoromethyl)benzoic acid
CID 22143324
2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid
CID 62711635
2-(2-methylpentan-3-ylamino)-5-(trifluoromethyl)benzoic acid
CID 63510052
2-(methylcarbamoylamino)-5-(trifluoromethyl)benzoic acid
CID 22268814
2-[(2-aminoacetyl)amino]-5-(trifluoromethyl)benzoic acid
CID 66270672
2-(methylsulfamoylamino)-5-(trifluoromethyl)benzoic acid
CID 114806531
2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66270088
2-(3-methylbutanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66269531
2-(pentan-2-ylamino)-5-(trifluoromethyl)benzoic acid
CID 63510340
2-(propylcarbamoylamino)-5-(trifluoromethyl)benzoic acid
CID 66269363
2-(azetidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid
CID 22143302
2-amino-N-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)benzamide
CID 70098587

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzoic acid (CID 114093515) is 2-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzoic acid is CC(C)(O)CNc1ccc(C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzoic acid?
The InChIKey is LQLSEWXSOHDHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-11(2,19)6-16-9-4-3-7(12(13,14)15)5-8(9)10(17)18/h3-5,16,19H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzoic acid?
2-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 277.24 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 114093515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).