5-methyl-2,4,6-tris(trifluoromethyl)benzene-1,3-dicarbonitrile

C12H3F9N2 — CID 167515077

IUPAC5-methyl-2,4,6-tris(trifluoromethyl)benzene-1,3-dicarbonitrile
SMILESCc1c(C(F)(F)F)c(C#N)c(C(F)(F)F)c(C#N)c1C(F)(F)F
InChIInChI=1S/C12H3F9N2/c1-4-7(10(13,14)15)5(2-22)9(12(19,20)21)6(3-23)8(4)11(16,17)18/h1H3
InChIKeyLVWXCVXSFJMSJE-UHFFFAOYSA-N
MW346.15 g/mol
LogP4.79
Rot. Bonds

About 5-methyl-2,4,6-tris(trifluoromethyl)benzene-1,3-dicarbonitrile

5-methyl-2,4,6-tris(trifluoromethyl)benzene-1,3-dicarbonitrile (PubChem CID 167515077) has the molecular formula C12H3F9N2 and a molecular weight of 346.15 g/mol. Its IUPAC name is 5-methyl-2,4,6-tris(trifluoromethyl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-methyl-2,4,6-tris(trifluoromethyl)benzene-1,3-dicarbonitrile
PubChem CID167515077
Molecular FormulaC12H3F9N2
Molecular Weight346.15 g/mol
Exact Mass346.02
IUPAC Name5-methyl-2,4,6-tris(trifluoromethyl)benzene-1,3-dicarbonitrile
SMILESCc1c(C(F)(F)F)c(C#N)c(C(F)(F)F)c(C#N)c1C(F)(F)F
InChIInChI=1S/C12H3F9N2/c1-4-7(10(13,14)15)5(2-22)9(12(19,20)21)6(3-23)8(4)11(16,17)18/h1H3
InChIKeyLVWXCVXSFJMSJE-UHFFFAOYSA-N
XLogP4.79
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,4,6-tris(trifluoromethyl)benzene-1,3-dicarbonitrile?
The IUPAC name of 5-methyl-2,4,6-tris(trifluoromethyl)benzene-1,3-dicarbonitrile (CID 167515077) is 5-methyl-2,4,6-tris(trifluoromethyl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-methyl-2,4,6-tris(trifluoromethyl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-methyl-2,4,6-tris(trifluoromethyl)benzene-1,3-dicarbonitrile is Cc1c(C(F)(F)F)c(C#N)c(C(F)(F)F)c(C#N)c1C(F)(F)F.
What is the InChIKey of 5-methyl-2,4,6-tris(trifluoromethyl)benzene-1,3-dicarbonitrile?
The InChIKey is LVWXCVXSFJMSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3F9N2/c1-4-7(10(13,14)15)5(2-22)9(12(19,20)21)6(3-23)8(4)11(16,17)18/h1H3.
What are the key properties of 5-methyl-2,4,6-tris(trifluoromethyl)benzene-1,3-dicarbonitrile?
5-methyl-2,4,6-tris(trifluoromethyl)benzene-1,3-dicarbonitrile has a molecular weight of 346.15 g/mol, XLogP of 4.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,4,6-tris(trifluoromethyl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 167515077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).