4-(cyanomethyl)-2,3,5,6-tetrakis(trifluoromethyl)benzonitrile

C13H2F12N2 — CID 174341924

IUPAC4-(cyanomethyl)-2,3,5,6-tetrakis(trifluoromethyl)benzonitrile
SMILESN#CCc1c(C(F)(F)F)c(C(F)(F)F)c(C#N)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C13H2F12N2/c14-10(15,16)6-4(1-2-26)7(11(17,18)19)9(13(23,24)25)5(3-27)8(6)12(20,21)22/h1H2
InChIKeySBBXRTWUFNAFIA-UHFFFAOYSA-N
MW414.15 g/mol
LogP5.70
Rot. Bonds1

About 4-(cyanomethyl)-2,3,5,6-tetrakis(trifluoromethyl)benzonitrile

4-(cyanomethyl)-2,3,5,6-tetrakis(trifluoromethyl)benzonitrile (PubChem CID 174341924) has the molecular formula C13H2F12N2 and a molecular weight of 414.15 g/mol. Its IUPAC name is 4-(cyanomethyl)-2,3,5,6-tetrakis(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(cyanomethyl)-2,3,5,6-tetrakis(trifluoromethyl)benzonitrile
PubChem CID174341924
Molecular FormulaC13H2F12N2
Molecular Weight414.15 g/mol
Exact Mass414.00
IUPAC Name4-(cyanomethyl)-2,3,5,6-tetrakis(trifluoromethyl)benzonitrile
SMILESN#CCc1c(C(F)(F)F)c(C(F)(F)F)c(C#N)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C13H2F12N2/c14-10(15,16)6-4(1-2-26)7(11(17,18)19)9(13(23,24)25)5(3-27)8(6)12(20,21)22/h1H2
InChIKeySBBXRTWUFNAFIA-UHFFFAOYSA-N
XLogP5.70
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.15
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(cyanomethyl)-2,3-bis(trifluoromethyl)benzene-1,4-dicarbonitrile
CID 174342145
5-(cyanomethyl)-2-(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 166914554
CID 176571324
CID 176571324
3-(cyanomethyl)-2,4-difluoro-5-(trifluoromethyl)benzonitrile
CID 162523513
2-[3,6-dichloro-2-(trifluoromethyl)phenyl]acetonitrile
CID 171009970
5-methyl-2,4,6-tris(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 167515077
5-(cyanomethyl)-6-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 165344407
3-amino-4,5,6-tris(trifluoromethyl)benzene-1,2-dicarbonitrile
CID 139999966
2,4-diamino-5,6-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 139999983
2-(cyanomethyl)-3,5-bis(trifluoromethyl)benzonitrile
CID 119002586
2-(cyanomethyl)-3-methyl-4-(trifluoromethyl)benzonitrile
CID 170995858
2-[4-ethenyl-2,5-difluoro-3,6-bis(trifluoromethyl)phenyl]acetonitrile
CID 167255752

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-2,3,5,6-tetrakis(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(cyanomethyl)-2,3,5,6-tetrakis(trifluoromethyl)benzonitrile (CID 174341924) is 4-(cyanomethyl)-2,3,5,6-tetrakis(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(cyanomethyl)-2,3,5,6-tetrakis(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(cyanomethyl)-2,3,5,6-tetrakis(trifluoromethyl)benzonitrile is N#CCc1c(C(F)(F)F)c(C(F)(F)F)c(C#N)c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 4-(cyanomethyl)-2,3,5,6-tetrakis(trifluoromethyl)benzonitrile?
The InChIKey is SBBXRTWUFNAFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H2F12N2/c14-10(15,16)6-4(1-2-26)7(11(17,18)19)9(13(23,24)25)5(3-27)8(6)12(20,21)22/h1H2.
What are the key properties of 4-(cyanomethyl)-2,3,5,6-tetrakis(trifluoromethyl)benzonitrile?
4-(cyanomethyl)-2,3,5,6-tetrakis(trifluoromethyl)benzonitrile has a molecular weight of 414.15 g/mol, XLogP of 5.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-2,3,5,6-tetrakis(trifluoromethyl)benzonitrile is sourced from PubChem (CID 174341924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).