5-(cyanomethyl)-2,3-bis(trifluoromethyl)benzene-1,4-dicarbonitrile

C12H3F6N3 — CID 174342145

IUPAC5-(cyanomethyl)-2,3-bis(trifluoromethyl)benzene-1,4-dicarbonitrile
SMILESN#CCc1cc(C#N)c(C(F)(F)F)c(C(F)(F)F)c1C#N
InChIInChI=1S/C12H3F6N3/c13-11(14,15)9-7(4-20)3-6(1-2-19)8(5-21)10(9)12(16,17)18/h3H,1H2
InChIKeyDDAFVEJEXDNXHP-UHFFFAOYSA-N
MW303.17 g/mol
LogP3.53
Rot. Bonds1

About 5-(cyanomethyl)-2,3-bis(trifluoromethyl)benzene-1,4-dicarbonitrile

5-(cyanomethyl)-2,3-bis(trifluoromethyl)benzene-1,4-dicarbonitrile (PubChem CID 174342145) has the molecular formula C12H3F6N3 and a molecular weight of 303.17 g/mol. Its IUPAC name is 5-(cyanomethyl)-2,3-bis(trifluoromethyl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name5-(cyanomethyl)-2,3-bis(trifluoromethyl)benzene-1,4-dicarbonitrile
PubChem CID174342145
Molecular FormulaC12H3F6N3
Molecular Weight303.17 g/mol
Exact Mass303.02
IUPAC Name5-(cyanomethyl)-2,3-bis(trifluoromethyl)benzene-1,4-dicarbonitrile
SMILESN#CCc1cc(C#N)c(C(F)(F)F)c(C(F)(F)F)c1C#N
InChIInChI=1S/C12H3F6N3/c13-11(14,15)9-7(4-20)3-6(1-2-19)8(5-21)10(9)12(16,17)18/h3H,1H2
InChIKeyDDAFVEJEXDNXHP-UHFFFAOYSA-N
XLogP3.53
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(cyanomethyl)-2,3-bis(trifluoromethyl)benzene-1,4-dicarbonitrile?
The IUPAC name of 5-(cyanomethyl)-2,3-bis(trifluoromethyl)benzene-1,4-dicarbonitrile (CID 174342145) is 5-(cyanomethyl)-2,3-bis(trifluoromethyl)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 5-(cyanomethyl)-2,3-bis(trifluoromethyl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 5-(cyanomethyl)-2,3-bis(trifluoromethyl)benzene-1,4-dicarbonitrile is N#CCc1cc(C#N)c(C(F)(F)F)c(C(F)(F)F)c1C#N.
What is the InChIKey of 5-(cyanomethyl)-2,3-bis(trifluoromethyl)benzene-1,4-dicarbonitrile?
The InChIKey is DDAFVEJEXDNXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3F6N3/c13-11(14,15)9-7(4-20)3-6(1-2-19)8(5-21)10(9)12(16,17)18/h3H,1H2.
What are the key properties of 5-(cyanomethyl)-2,3-bis(trifluoromethyl)benzene-1,4-dicarbonitrile?
5-(cyanomethyl)-2,3-bis(trifluoromethyl)benzene-1,4-dicarbonitrile has a molecular weight of 303.17 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyanomethyl)-2,3-bis(trifluoromethyl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 174342145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).