2-(cyanomethyl)-3-methyl-4-(trifluoromethyl)benzonitrile

C11H7F3N2 — CID 170995858

IUPAC2-(cyanomethyl)-3-methyl-4-(trifluoromethyl)benzonitrile
SMILESCc1c(C(F)(F)F)ccc(C#N)c1CC#N
InChIInChI=1S/C11H7F3N2/c1-7-9(4-5-15)8(6-16)2-3-10(7)11(12,13)14/h2-3H,4H2,1H3
InChIKeyPLBZIJMIXMNCMD-UHFFFAOYSA-N
MW224.18 g/mol
LogP2.95
Rot. Bonds1

About 2-(cyanomethyl)-3-methyl-4-(trifluoromethyl)benzonitrile

2-(cyanomethyl)-3-methyl-4-(trifluoromethyl)benzonitrile (PubChem CID 170995858) has the molecular formula C11H7F3N2 and a molecular weight of 224.18 g/mol. Its IUPAC name is 2-(cyanomethyl)-3-methyl-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(cyanomethyl)-3-methyl-4-(trifluoromethyl)benzonitrile
PubChem CID170995858
Molecular FormulaC11H7F3N2
Molecular Weight224.18 g/mol
Exact Mass224.06
IUPAC Name2-(cyanomethyl)-3-methyl-4-(trifluoromethyl)benzonitrile
SMILESCc1c(C(F)(F)F)ccc(C#N)c1CC#N
InChIInChI=1S/C11H7F3N2/c1-7-9(4-5-15)8(6-16)2-3-10(7)11(12,13)14/h2-3H,4H2,1H3
InChIKeyPLBZIJMIXMNCMD-UHFFFAOYSA-N
XLogP2.95
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(cyanomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile
CID 171031340
ethyl 2-[6-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetate
CID 134614197
3-(cyanomethyl)-2,4-difluoro-5-(trifluoromethyl)benzonitrile
CID 162523513
2-(cyanomethyl)-3,5-bis(trifluoromethyl)benzonitrile
CID 119002586
2-(hydroxymethyl)-3-iodo-4-(trifluoromethyl)benzonitrile
CID 171024731
ethyl 3-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate
CID 134644098
2-(cyanomethyl)-3,4-difluorobenzonitrile
CID 130896726
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
2-(cyanomethyl)-3-methoxy-4-methylbenzonitrile
CID 171027165
2-[2-chloro-3-fluoro-6-(trifluoromethyl)phenyl]acetonitrile
CID 171008918
3-(aminomethyl)-2,4-bis(trifluoromethyl)benzonitrile
CID 119020343
2-[2-(trifluoromethyl)naphthalen-1-yl]acetonitrile
CID 119014714

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-3-methyl-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(cyanomethyl)-3-methyl-4-(trifluoromethyl)benzonitrile (CID 170995858) is 2-(cyanomethyl)-3-methyl-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(cyanomethyl)-3-methyl-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(cyanomethyl)-3-methyl-4-(trifluoromethyl)benzonitrile is Cc1c(C(F)(F)F)ccc(C#N)c1CC#N.
What is the InChIKey of 2-(cyanomethyl)-3-methyl-4-(trifluoromethyl)benzonitrile?
The InChIKey is PLBZIJMIXMNCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2/c1-7-9(4-5-15)8(6-16)2-3-10(7)11(12,13)14/h2-3H,4H2,1H3.
What are the key properties of 2-(cyanomethyl)-3-methyl-4-(trifluoromethyl)benzonitrile?
2-(cyanomethyl)-3-methyl-4-(trifluoromethyl)benzonitrile has a molecular weight of 224.18 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-3-methyl-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 170995858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).