5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile

C13H15F3N2O — CID 115360432

IUPAC5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(CO)CNc1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C13H15F3N2O/c1-12(2,8-19)7-18-10-3-4-11(13(14,15)16)9(5-10)6-17/h3-5,18-19H,7-8H2,1-2H3
InChIKeyZMUTVSOKTDQQEQ-UHFFFAOYSA-N
MW272.27 g/mol
LogP3.01
Rot. Bonds4

About 5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile

5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 115360432) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is 5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID115360432
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(CO)CNc1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C13H15F3N2O/c1-12(2,8-19)7-18-10-3-4-11(13(14,15)16)9(5-10)6-17/h3-5,18-19H,7-8H2,1-2H3
InChIKeyZMUTVSOKTDQQEQ-UHFFFAOYSA-N
XLogP3.01
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2,2-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 103461766
5-(3-hydroxypentylamino)-2-(trifluoromethyl)benzonitrile
CID 104844156
5-(pent-4-ynylamino)-2-(trifluoromethyl)benzonitrile
CID 113459943
5-(3-methylpentan-3-ylamino)-2-(trifluoromethyl)benzonitrile
CID 106328917
5-(2-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 102698213
5-[(1-methylsulfanylcyclopropyl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 107269026
5-(1-hydroxypentan-3-ylamino)-2-(trifluoromethyl)benzonitrile
CID 104843910
5-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile
CID 104843765
5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 75523743
4-[3-cyano-4-(trifluoromethyl)anilino]-3-methoxybutanoic acid
CID 103153690
2-[3-cyano-4-(trifluoromethyl)anilino]-N-prop-2-enylacetamide
CID 75508610
(2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-2-methylpropanoic acid
CID 66980891

Frequently Asked Questions

What is the IUPAC name of 5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile (CID 115360432) is 5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile is CC(C)(CO)CNc1ccc(C(F)(F)F)c(C#N)c1.
What is the InChIKey of 5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is ZMUTVSOKTDQQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c1-12(2,8-19)7-18-10-3-4-11(13(14,15)16)9(5-10)6-17/h3-5,18-19H,7-8H2,1-2H3.
What are the key properties of 5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile?
5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 272.27 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115360432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).