2-(cyanomethyl)-3,5-bis(trifluoromethyl)benzonitrile

C11H4F6N2 — CID 119002586

IUPAC2-(cyanomethyl)-3,5-bis(trifluoromethyl)benzonitrile
SMILESN#CCc1c(C#N)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C11H4F6N2/c12-10(13,14)7-3-6(5-19)8(1-2-18)9(4-7)11(15,16)17/h3-4H,1H2
InChIKeyOWBCNPAJEOJKQY-UHFFFAOYSA-N
MW278.16 g/mol
LogP3.66
Rot. Bonds1

About 2-(cyanomethyl)-3,5-bis(trifluoromethyl)benzonitrile

2-(cyanomethyl)-3,5-bis(trifluoromethyl)benzonitrile (PubChem CID 119002586) has the molecular formula C11H4F6N2 and a molecular weight of 278.16 g/mol. Its IUPAC name is 2-(cyanomethyl)-3,5-bis(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(cyanomethyl)-3,5-bis(trifluoromethyl)benzonitrile
PubChem CID119002586
Molecular FormulaC11H4F6N2
Molecular Weight278.16 g/mol
Exact Mass278.03
IUPAC Name2-(cyanomethyl)-3,5-bis(trifluoromethyl)benzonitrile
SMILESN#CCc1c(C#N)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C11H4F6N2/c12-10(13,14)7-3-6(5-19)8(1-2-18)9(4-7)11(15,16)17/h3-4H,1H2
InChIKeyOWBCNPAJEOJKQY-UHFFFAOYSA-N
XLogP3.66
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.16
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(cyanomethyl)-4,6-bis(trifluoromethyl)benzonitrile
CID 166917913
3-(cyanomethyl)-2,4-difluoro-5-(trifluoromethyl)benzonitrile
CID 162523513
2-(hydroxymethyl)-3-methyl-5-(trifluoromethyl)benzonitrile
CID 131574698
4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 162523439
2-(cyanomethyl)-3-methyl-4-(trifluoromethyl)benzonitrile
CID 170995858
5-(cyanomethyl)-4,6-bis(trifluoromethyl)pyridine-2-carbonitrile
CID 169121666
2-(cyanomethyl)-5-fluoro-4-(trifluoromethyl)benzonitrile
CID 169121731
2-(chloromethyl)-3-methoxy-5-(trifluoromethyl)benzonitrile
CID 171024120
3-(cyanomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile
CID 171031340
5-(cyanomethyl)-2-hydroxy-4-(trifluoromethyl)benzonitrile
CID 171020128
2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile
CID 2773227
2-(aminomethyl)-3-nitro-5-(trifluoromethyl)benzonitrile
CID 171024812

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-3,5-bis(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(cyanomethyl)-3,5-bis(trifluoromethyl)benzonitrile (CID 119002586) is 2-(cyanomethyl)-3,5-bis(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(cyanomethyl)-3,5-bis(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(cyanomethyl)-3,5-bis(trifluoromethyl)benzonitrile is N#CCc1c(C#N)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-(cyanomethyl)-3,5-bis(trifluoromethyl)benzonitrile?
The InChIKey is OWBCNPAJEOJKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F6N2/c12-10(13,14)7-3-6(5-19)8(1-2-18)9(4-7)11(15,16)17/h3-4H,1H2.
What are the key properties of 2-(cyanomethyl)-3,5-bis(trifluoromethyl)benzonitrile?
2-(cyanomethyl)-3,5-bis(trifluoromethyl)benzonitrile has a molecular weight of 278.16 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-3,5-bis(trifluoromethyl)benzonitrile is sourced from PubChem (CID 119002586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).