4-[2,2-dimethylpropyl(3-hydroxypropyl)amino]-2-(trifluoromethyl)benzonitrile

C16H21F3N2O — CID 11347554

IUPAC4-[2,2-dimethylpropyl(3-hydroxypropyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(C)CN(CCCO)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H21F3N2O/c1-15(2,3)11-21(7-4-8-22)13-6-5-12(10-20)14(9-13)16(17,18)19/h5-6,9,22H,4,7-8,11H2,1-3H3
InChIKeyUHUDGGLNTBZWRW-UHFFFAOYSA-N
MW314.35 g/mol
LogP3.81
Rot. Bonds5

About 4-[2,2-dimethylpropyl(3-hydroxypropyl)amino]-2-(trifluoromethyl)benzonitrile

4-[2,2-dimethylpropyl(3-hydroxypropyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 11347554) has the molecular formula C16H21F3N2O and a molecular weight of 314.35 g/mol. Its IUPAC name is 4-[2,2-dimethylpropyl(3-hydroxypropyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2,2-dimethylpropyl(3-hydroxypropyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID11347554
Molecular FormulaC16H21F3N2O
Molecular Weight314.35 g/mol
Exact Mass314.16
IUPAC Name4-[2,2-dimethylpropyl(3-hydroxypropyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(C)CN(CCCO)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H21F3N2O/c1-15(2,3)11-21(7-4-8-22)13-6-5-12(10-20)14(9-13)16(17,18)19/h5-6,9,22H,4,7-8,11H2,1-3H3
InChIKeyUHUDGGLNTBZWRW-UHFFFAOYSA-N
XLogP3.81
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethylpropyl(3-hydroxypropyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2,2-dimethylpropyl(3-hydroxypropyl)amino]-2-(trifluoromethyl)benzonitrile (CID 11347554) is 4-[2,2-dimethylpropyl(3-hydroxypropyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2,2-dimethylpropyl(3-hydroxypropyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2,2-dimethylpropyl(3-hydroxypropyl)amino]-2-(trifluoromethyl)benzonitrile is CC(C)(C)CN(CCCO)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[2,2-dimethylpropyl(3-hydroxypropyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is UHUDGGLNTBZWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O/c1-15(2,3)11-21(7-4-8-22)13-6-5-12(10-20)14(9-13)16(17,18)19/h5-6,9,22H,4,7-8,11H2,1-3H3.
What are the key properties of 4-[2,2-dimethylpropyl(3-hydroxypropyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[2,2-dimethylpropyl(3-hydroxypropyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 314.35 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethylpropyl(3-hydroxypropyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11347554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).