5-[1-hydroxypropan-2-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile

C12H13F3N2O — CID 104551934

IUPAC5-[1-hydroxypropan-2-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCC(CO)N(C)c1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C12H13F3N2O/c1-8(7-18)17(2)10-3-4-11(12(13,14)15)9(5-10)6-16/h3-5,8,18H,7H2,1-2H3
InChIKeyADENAXFTNGTZMK-UHFFFAOYSA-N
MW258.24 g/mol
LogP2.39
Rot. Bonds3

About 5-[1-hydroxypropan-2-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile

5-[1-hydroxypropan-2-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 104551934) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 5-[1-hydroxypropan-2-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-[1-hydroxypropan-2-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID104551934
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name5-[1-hydroxypropan-2-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCC(CO)N(C)c1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C12H13F3N2O/c1-8(7-18)17(2)10-3-4-11(12(13,14)15)9(5-10)6-16/h3-5,8,18H,7H2,1-2H3
InChIKeyADENAXFTNGTZMK-UHFFFAOYSA-N
XLogP2.39
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[1-hydroxypropan-2-yl(methyl)amino]benzonitrile
CID 104551917
5-(4-hydroxy-N-methylanilino)-2-(trifluoromethyl)benzonitrile
CID 107735111
4-[methyl(3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 11694681
5-[azepan-4-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile
CID 107174029
2-[N-methyl-4-(propylaminomethyl)-3-(trifluoromethyl)anilino]propan-1-ol
CID 104552800
2-[1-hydroxypropan-2-yl(methyl)amino]benzonitrile
CID 104551916
4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913
5-(1-hydroxypentan-3-ylamino)-2-(trifluoromethyl)benzonitrile
CID 104843910
5-[methyl(piperidin-3-ylmethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 106642633
4-[cyclopentyl(methyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11521859
4-[methyl(propyl)amino]-2-(trifluoromethyl)benzonitrile
CID 43271422
2-bromo-4-[methyl(pentan-2-yl)amino]benzonitrile
CID 107275971

Frequently Asked Questions

What is the IUPAC name of 5-[1-hydroxypropan-2-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-[1-hydroxypropan-2-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile (CID 104551934) is 5-[1-hydroxypropan-2-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-[1-hydroxypropan-2-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-[1-hydroxypropan-2-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile is CC(CO)N(C)c1ccc(C(F)(F)F)c(C#N)c1.
What is the InChIKey of 5-[1-hydroxypropan-2-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is ADENAXFTNGTZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-8(7-18)17(2)10-3-4-11(12(13,14)15)9(5-10)6-16/h3-5,8,18H,7H2,1-2H3.
What are the key properties of 5-[1-hydroxypropan-2-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile?
5-[1-hydroxypropan-2-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 258.24 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-hydroxypropan-2-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 104551934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).