2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]-2-methylbutanenitrile

C13H15F2NO — CID 113329432

IUPAC2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]-2-methylbutanenitrile
SMILESCCC(C)(C#N)C(O)c1cccc(C(F)F)c1
InChIInChI=1S/C13H15F2NO/c1-3-13(2,8-16)11(17)9-5-4-6-10(7-9)12(14)15/h4-7,11-12,17H,3H2,1-2H3
InChIKeyUQJHFOSMXOWBIM-UHFFFAOYSA-N
MW239.27 g/mol
LogP3.60
Rot. Bonds4

About 2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]-2-methylbutanenitrile

2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]-2-methylbutanenitrile (PubChem CID 113329432) has the molecular formula C13H15F2NO and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]-2-methylbutanenitrile.

Molecular Properties

Compound Name2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]-2-methylbutanenitrile
PubChem CID113329432
Molecular FormulaC13H15F2NO
Molecular Weight239.27 g/mol
Exact Mass239.11
IUPAC Name2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]-2-methylbutanenitrile
SMILESCCC(C)(C#N)C(O)c1cccc(C(F)F)c1
InChIInChI=1S/C13H15F2NO/c1-3-13(2,8-16)11(17)9-5-4-6-10(7-9)12(14)15/h4-7,11-12,17H,3H2,1-2H3
InChIKeyUQJHFOSMXOWBIM-UHFFFAOYSA-N
XLogP3.60
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[hydroxy-(3-phenoxyphenyl)methyl]-2-methylbutanenitrile
CID 79124896
2-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile
CID 79133121
2-[(3-chloro-4-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile
CID 106819177
2-[(4-ethylphenyl)-hydroxymethyl]-2-methylbutanenitrile
CID 79136342
2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]butanenitrile
CID 115530025
2-[hydroxy(quinolin-6-yl)methyl]-2-methylbutanenitrile
CID 79133168
2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-2-methylbutanenitrile
CID 114455019
2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-2-methylbutanenitrile
CID 79136280
1-[3-(difluoromethyl)phenyl]-2-methylprop-2-en-1-ol
CID 115527715
1-[3-(difluoromethyl)phenyl]-2-propoxyethanol
CID 115527685
2-[hydroxy(pyridin-2-yl)methyl]-2-methylbutanenitrile
CID 79137493
[3-(difluoromethyl)phenyl]methanediol
CID 162564421

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]-2-methylbutanenitrile?
The IUPAC name of 2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]-2-methylbutanenitrile (CID 113329432) is 2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]-2-methylbutanenitrile.
What is the SMILES notation for 2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]-2-methylbutanenitrile?
The canonical SMILES for 2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]-2-methylbutanenitrile is CCC(C)(C#N)C(O)c1cccc(C(F)F)c1.
What is the InChIKey of 2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]-2-methylbutanenitrile?
The InChIKey is UQJHFOSMXOWBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO/c1-3-13(2,8-16)11(17)9-5-4-6-10(7-9)12(14)15/h4-7,11-12,17H,3H2,1-2H3.
What are the key properties of 2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]-2-methylbutanenitrile?
2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]-2-methylbutanenitrile has a molecular weight of 239.27 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]-2-methylbutanenitrile is sourced from PubChem (CID 113329432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).