2-benzyl-3,3,3-trifluoro-2-methylpropanenitrile

C11H10F3N — CID 122229682

IUPAC2-benzyl-3,3,3-trifluoro-2-methylpropanenitrile
SMILESCC(C#N)(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H10F3N/c1-10(8-15,11(12,13)14)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyZKWZQVCXGJVPTR-UHFFFAOYSA-N
MW213.20 g/mol
LogP3.32
Rot. Bonds2

About 2-benzyl-3,3,3-trifluoro-2-methylpropanenitrile

2-benzyl-3,3,3-trifluoro-2-methylpropanenitrile (PubChem CID 122229682) has the molecular formula C11H10F3N and a molecular weight of 213.20 g/mol. Its IUPAC name is 2-benzyl-3,3,3-trifluoro-2-methylpropanenitrile.

Molecular Properties

Compound Name2-benzyl-3,3,3-trifluoro-2-methylpropanenitrile
PubChem CID122229682
Molecular FormulaC11H10F3N
Molecular Weight213.20 g/mol
Exact Mass213.08
IUPAC Name2-benzyl-3,3,3-trifluoro-2-methylpropanenitrile
SMILESCC(C#N)(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H10F3N/c1-10(8-15,11(12,13)14)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyZKWZQVCXGJVPTR-UHFFFAOYSA-N
XLogP3.32
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,2-difluoro-3-phenylpropanenitrile
CID 83855334
(2-fluoro-2-methylpropyl)benzene
CID 14343442
2-benzyl-2-methylbutanenitrile
CID 65377862
2-benzyl-2-(2,2,2-trifluoroethylamino)butanenitrile
CID 79008436
2,2-dibenzyl-3-hydroxypropanenitrile
CID 15566621
ethane;2,2,2-trifluoroethylbenzene
CID 142152613
2-benzyl-2-hydroxypropanedinitrile
CID 15525239
2,2-difluorobutylbenzene
CID 12695736
2-benzyl-2-(ethylamino)butanenitrile
CID 79008092
(2S)-2-methyl-3-phenyl-2-trimethylsilyloxypropanenitrile
CID 12024907
(2-methyl-1-phenyl-3-phosphanylpropan-2-yl) thiocyanate
CID 175179491
2-(benzylamino)-3-hydroxy-2-methylpropanenitrile
CID 130509146

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3,3,3-trifluoro-2-methylpropanenitrile?
The IUPAC name of 2-benzyl-3,3,3-trifluoro-2-methylpropanenitrile (CID 122229682) is 2-benzyl-3,3,3-trifluoro-2-methylpropanenitrile.
What is the SMILES notation for 2-benzyl-3,3,3-trifluoro-2-methylpropanenitrile?
The canonical SMILES for 2-benzyl-3,3,3-trifluoro-2-methylpropanenitrile is CC(C#N)(Cc1ccccc1)C(F)(F)F.
What is the InChIKey of 2-benzyl-3,3,3-trifluoro-2-methylpropanenitrile?
The InChIKey is ZKWZQVCXGJVPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N/c1-10(8-15,11(12,13)14)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3.
What are the key properties of 2-benzyl-3,3,3-trifluoro-2-methylpropanenitrile?
2-benzyl-3,3,3-trifluoro-2-methylpropanenitrile has a molecular weight of 213.20 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3,3,3-trifluoro-2-methylpropanenitrile is sourced from PubChem (CID 122229682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).