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

C11H4F6N2 — CID 162523439

IUPAC4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile
SMILESN#CCc1cc(C(F)(F)F)c(C#N)cc1C(F)(F)F
InChIInChI=1S/C11H4F6N2/c12-10(13,14)8-4-7(5-19)9(11(15,16)17)3-6(8)1-2-18/h3-4H,1H2
InChIKeyBPDVKBZEMIXOMX-UHFFFAOYSA-N
MW278.16 g/mol
LogP3.66
Rot. Bonds1

About 4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile

4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile (PubChem CID 162523439) has the molecular formula C11H4F6N2 and a molecular weight of 278.16 g/mol. Its IUPAC name is 4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile
PubChem CID162523439
Molecular FormulaC11H4F6N2
Molecular Weight278.16 g/mol
Exact Mass278.03
IUPAC Name4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile
SMILESN#CCc1cc(C(F)(F)F)c(C#N)cc1C(F)(F)F
InChIInChI=1S/C11H4F6N2/c12-10(13,14)8-4-7(5-19)9(11(15,16)17)3-6(8)1-2-18/h3-4H,1H2
InChIKeyBPDVKBZEMIXOMX-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

4-(hydroxymethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 118997715
4-(bromomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 134618135
5-(cyanomethyl)-2-hydroxy-4-(trifluoromethyl)benzonitrile
CID 171020128
4-(cyanomethyl)-2-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031351
4-(cyanomethyl)-2-formyl-5-(trifluoromethyl)benzonitrile
CID 171031218
2-(cyanomethyl)-5-fluoro-4-(trifluoromethyl)benzonitrile
CID 169121731
2-[2-fluoro-4,5-bis(trifluoromethyl)phenyl]acetonitrile
CID 118851669
2-(cyanomethyl)-5-nitro-4-(trifluoromethyl)benzonitrile
CID 170996488
3-(cyanomethyl)-4-(trifluoromethyl)benzonitrile
CID 162523451
3-(cyanomethyl)-2,4-difluoro-5-(trifluoromethyl)benzonitrile
CID 162523513
2-[4,5-diisocyano-2-(trifluoromethyl)phenyl]acetonitrile
CID 177068334
5-fluoro-4-(hydroxymethyl)-2-(trifluoromethyl)benzonitrile
CID 131583247

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile (CID 162523439) is 4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile is N#CCc1cc(C(F)(F)F)c(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile?
The InChIKey is BPDVKBZEMIXOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F6N2/c12-10(13,14)8-4-7(5-19)9(11(15,16)17)3-6(8)1-2-18/h3-4H,1H2.
What are the key properties of 4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile?
4-(cyanomethyl)-2,5-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 4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile is sourced from PubChem (CID 162523439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).