5-(cyanomethyl)-2-(trifluoromethyl)benzene-1,3-dicarbonitrile

C11H4F3N3 — CID 166914554

IUPAC5-(cyanomethyl)-2-(trifluoromethyl)benzene-1,3-dicarbonitrile
SMILESN#CCc1cc(C#N)c(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C11H4F3N3/c12-11(13,14)10-8(5-16)3-7(1-2-15)4-9(10)6-17/h3-4H,1H2
InChIKeyFYNNBSBJUDDQFA-UHFFFAOYSA-N
MW235.17 g/mol
LogP2.51
Rot. Bonds1

About 5-(cyanomethyl)-2-(trifluoromethyl)benzene-1,3-dicarbonitrile

5-(cyanomethyl)-2-(trifluoromethyl)benzene-1,3-dicarbonitrile (PubChem CID 166914554) has the molecular formula C11H4F3N3 and a molecular weight of 235.17 g/mol. Its IUPAC name is 5-(cyanomethyl)-2-(trifluoromethyl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-(cyanomethyl)-2-(trifluoromethyl)benzene-1,3-dicarbonitrile
PubChem CID166914554
Molecular FormulaC11H4F3N3
Molecular Weight235.17 g/mol
Exact Mass235.04
IUPAC Name5-(cyanomethyl)-2-(trifluoromethyl)benzene-1,3-dicarbonitrile
SMILESN#CCc1cc(C#N)c(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C11H4F3N3/c12-11(13,14)10-8(5-16)3-7(1-2-15)4-9(10)6-17/h3-4H,1H2
InChIKeyFYNNBSBJUDDQFA-UHFFFAOYSA-N
XLogP2.51
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.17
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(cyanomethyl)-2,3-bis(trifluoromethyl)benzene-1,4-dicarbonitrile
CID 174342145
2,3-dibromo-5-(cyanomethyl)benzonitrile
CID 171007952
CID 176571324
CID 176571324
4-(cyanomethyl)-2,3,5,6-tetrakis(trifluoromethyl)benzonitrile
CID 174341924
2-[2,6-bis(trifluoromethyl)-4-pyridinyl]acetonitrile;ethane
CID 162523537
4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 162523439
5-(cyanomethyl)-2,3-dimethoxybenzonitrile
CID 117290768
2-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]acetonitrile
CID 134629064
2-(cyanomethyl)-5-fluoro-4-(trifluoromethyl)benzonitrile
CID 169121731
3-(cyanomethyl)-2,4-difluoro-5-(trifluoromethyl)benzonitrile
CID 162523513
2-(cyanomethyl)-3,5-bis(trifluoromethyl)benzonitrile
CID 119002586
4-(cyanomethyl)-2-formyl-3-(trifluoromethyl)benzonitrile
CID 171031216

Frequently Asked Questions

What is the IUPAC name of 5-(cyanomethyl)-2-(trifluoromethyl)benzene-1,3-dicarbonitrile?
The IUPAC name of 5-(cyanomethyl)-2-(trifluoromethyl)benzene-1,3-dicarbonitrile (CID 166914554) is 5-(cyanomethyl)-2-(trifluoromethyl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-(cyanomethyl)-2-(trifluoromethyl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-(cyanomethyl)-2-(trifluoromethyl)benzene-1,3-dicarbonitrile is N#CCc1cc(C#N)c(C(F)(F)F)c(C#N)c1.
What is the InChIKey of 5-(cyanomethyl)-2-(trifluoromethyl)benzene-1,3-dicarbonitrile?
The InChIKey is FYNNBSBJUDDQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F3N3/c12-11(13,14)10-8(5-16)3-7(1-2-15)4-9(10)6-17/h3-4H,1H2.
What are the key properties of 5-(cyanomethyl)-2-(trifluoromethyl)benzene-1,3-dicarbonitrile?
5-(cyanomethyl)-2-(trifluoromethyl)benzene-1,3-dicarbonitrile has a molecular weight of 235.17 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyanomethyl)-2-(trifluoromethyl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 166914554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).