4-[(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzonitrile

C12H13F3N2O — CID 56786720

IUPAC4-[(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(O)CNc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O/c1-11(2,18)7-17-9-4-3-8(6-16)10(5-9)12(13,14)15/h3-5,17-18H,7H2,1-2H3
InChIKeyHKYDYHHQBFHTEV-UHFFFAOYSA-N
MW258.24 g/mol
LogP2.76
Rot. Bonds3

About 4-[(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzonitrile

4-[(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 56786720) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 4-[(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID56786720
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name4-[(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(O)CNc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O/c1-11(2,18)7-17-9-4-3-8(6-16)10(5-9)12(13,14)15/h3-5,17-18H,7H2,1-2H3
InChIKeyHKYDYHHQBFHTEV-UHFFFAOYSA-N
XLogP2.76
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzonitrile (CID 56786720) is 4-[(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzonitrile is CC(C)(O)CNc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is HKYDYHHQBFHTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-11(2,18)7-17-9-4-3-8(6-16)10(5-9)12(13,14)15/h3-5,17-18H,7H2,1-2H3.
What are the key properties of 4-[(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 258.24 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 56786720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).