3,4-dimethylbenzonitrile;ethane;4-methyl-2-(trifluoromethyl)benzonitrile

C20H21F3N2 — CID 143594388

IUPAC3,4-dimethylbenzonitrile;ethane;4-methyl-2-(trifluoromethyl)benzonitrile
SMILESCC.Cc1ccc(C#N)c(C(F)(F)F)c1.Cc1ccc(C#N)cc1C
InChIInChI=1S/C9H6F3N.C9H9N.C2H6/c1-6-2-3-7(5-13)8(4-6)9(10,11)12;1-7-3-4-9(6-10)5-8(7)2;1-2/h2-4H,1H3;3-5H,1-2H3;1-2H3
InChIKeyKJXIDPLHJKUAKT-UHFFFAOYSA-N
MW346.40 g/mol
LogP6.09
Rot. Bonds

About 3,4-dimethylbenzonitrile;ethane;4-methyl-2-(trifluoromethyl)benzonitrile

3,4-dimethylbenzonitrile;ethane;4-methyl-2-(trifluoromethyl)benzonitrile (PubChem CID 143594388) has the molecular formula C20H21F3N2 and a molecular weight of 346.40 g/mol. Its IUPAC name is 3,4-dimethylbenzonitrile;ethane;4-methyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3,4-dimethylbenzonitrile;ethane;4-methyl-2-(trifluoromethyl)benzonitrile
PubChem CID143594388
Molecular FormulaC20H21F3N2
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Name3,4-dimethylbenzonitrile;ethane;4-methyl-2-(trifluoromethyl)benzonitrile
SMILESCC.Cc1ccc(C#N)c(C(F)(F)F)c1.Cc1ccc(C#N)cc1C
InChIInChI=1S/C9H6F3N.C9H9N.C2H6/c1-6-2-3-7(5-13)8(4-6)9(10,11)12;1-7-3-4-9(6-10)5-8(7)2;1-2/h2-4H,1H3;3-5H,1-2H3;1-2H3
InChIKeyKJXIDPLHJKUAKT-UHFFFAOYSA-N
XLogP6.09
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.40
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
ethane;3-methyl-4-(trifluoromethyl)benzonitrile
CID 143320070
4-(3,4-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43320722
2-(1,1-difluoroprop-2-enyl)-4-methylbenzonitrile
CID 142140606
4-(4-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43138559
4-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
CID 63511324
4-methylbenzene-1,3-dicarbonitrile
CID 10080505
4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methylphenyl)benzonitrile
CID 145059634
4-(2-chloro-5-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43364396
5-methyl-2-[2-(trifluoromethyl)phenoxy]benzonitrile
CID 107928062
4-(N,3-dimethylanilino)-2-(trifluoromethyl)benzonitrile
CID 63510824
4-(3,5-dimethylanilino)-2-(trifluoromethyl)benzonitrile
CID 43320662

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylbenzonitrile;ethane;4-methyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 3,4-dimethylbenzonitrile;ethane;4-methyl-2-(trifluoromethyl)benzonitrile (CID 143594388) is 3,4-dimethylbenzonitrile;ethane;4-methyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3,4-dimethylbenzonitrile;ethane;4-methyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3,4-dimethylbenzonitrile;ethane;4-methyl-2-(trifluoromethyl)benzonitrile is CC.Cc1ccc(C#N)c(C(F)(F)F)c1.Cc1ccc(C#N)cc1C.
What is the InChIKey of 3,4-dimethylbenzonitrile;ethane;4-methyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is KJXIDPLHJKUAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N.C9H9N.C2H6/c1-6-2-3-7(5-13)8(4-6)9(10,11)12;1-7-3-4-9(6-10)5-8(7)2;1-2/h2-4H,1H3;3-5H,1-2H3;1-2H3.
What are the key properties of 3,4-dimethylbenzonitrile;ethane;4-methyl-2-(trifluoromethyl)benzonitrile?
3,4-dimethylbenzonitrile;ethane;4-methyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 346.40 g/mol, XLogP of 6.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylbenzonitrile;ethane;4-methyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 143594388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).