3-(cyanomethyl)-2,4-difluoro-5-(trifluoromethyl)benzonitrile

C10H3F5N2 — CID 162523513

IUPAC3-(cyanomethyl)-2,4-difluoro-5-(trifluoromethyl)benzonitrile
SMILESN#CCc1c(F)c(C#N)cc(C(F)(F)F)c1F
InChIInChI=1S/C10H3F5N2/c11-8-5(4-17)3-7(10(13,14)15)9(12)6(8)1-2-16/h3H,1H2
InChIKeyAMBLHQDGDSTCTP-UHFFFAOYSA-N
MW246.14 g/mol
LogP2.92
Rot. Bonds1

About 3-(cyanomethyl)-2,4-difluoro-5-(trifluoromethyl)benzonitrile

3-(cyanomethyl)-2,4-difluoro-5-(trifluoromethyl)benzonitrile (PubChem CID 162523513) has the molecular formula C10H3F5N2 and a molecular weight of 246.14 g/mol. Its IUPAC name is 3-(cyanomethyl)-2,4-difluoro-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-(cyanomethyl)-2,4-difluoro-5-(trifluoromethyl)benzonitrile
PubChem CID162523513
Molecular FormulaC10H3F5N2
Molecular Weight246.14 g/mol
Exact Mass246.02
IUPAC Name3-(cyanomethyl)-2,4-difluoro-5-(trifluoromethyl)benzonitrile
SMILESN#CCc1c(F)c(C#N)cc(C(F)(F)F)c1F
InChIInChI=1S/C10H3F5N2/c11-8-5(4-17)3-7(10(13,14)15)9(12)6(8)1-2-16/h3H,1H2
InChIKeyAMBLHQDGDSTCTP-UHFFFAOYSA-N
XLogP2.92
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.14
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(cyanomethyl)-3,5-bis(trifluoromethyl)benzonitrile
CID 119002586
4-(cyanomethyl)-2,5-difluorobenzene-1,3-dicarbonitrile
CID 169121751
4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 162523439
2-(cyanomethyl)-5-fluoro-4-(trifluoromethyl)benzonitrile
CID 169121731
2-(cyanomethyl)-3-methyl-4-(trifluoromethyl)benzonitrile
CID 170995858
2-[2-fluoro-4,5-bis(trifluoromethyl)phenyl]acetonitrile
CID 118851669
2,4-difluoro-5-(trifluoromethyl)benzonitrile
CID 71067450
4-(cyanomethyl)-2,3,5,6-tetrakis(trifluoromethyl)benzonitrile
CID 174341924
6-(cyanomethyl)-2-fluoro-3-(trifluoromethyl)benzonitrile
CID 171031126
4-(cyanomethyl)-2-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031351
3-(cyanomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile
CID 171031340
4-(cyanomethyl)-2-formyl-5-(trifluoromethyl)benzonitrile
CID 171031218

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-2,4-difluoro-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-(cyanomethyl)-2,4-difluoro-5-(trifluoromethyl)benzonitrile (CID 162523513) is 3-(cyanomethyl)-2,4-difluoro-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-(cyanomethyl)-2,4-difluoro-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-(cyanomethyl)-2,4-difluoro-5-(trifluoromethyl)benzonitrile is N#CCc1c(F)c(C#N)cc(C(F)(F)F)c1F.
What is the InChIKey of 3-(cyanomethyl)-2,4-difluoro-5-(trifluoromethyl)benzonitrile?
The InChIKey is AMBLHQDGDSTCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3F5N2/c11-8-5(4-17)3-7(10(13,14)15)9(12)6(8)1-2-16/h3H,1H2.
What are the key properties of 3-(cyanomethyl)-2,4-difluoro-5-(trifluoromethyl)benzonitrile?
3-(cyanomethyl)-2,4-difluoro-5-(trifluoromethyl)benzonitrile has a molecular weight of 246.14 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-2,4-difluoro-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 162523513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).