ethane;3-methyl-4-(trifluoromethyl)benzonitrile

C11H12F3N — CID 143320070

IUPACethane;3-methyl-4-(trifluoromethyl)benzonitrile
SMILESCC.Cc1cc(C#N)ccc1C(F)(F)F
InChIInChI=1S/C9H6F3N.C2H6/c1-6-4-7(5-13)2-3-8(6)9(10,11)12;1-2/h2-4H,1H3;1-2H3
InChIKeyJHJBBNVTWSDIEF-UHFFFAOYSA-N
MW215.22 g/mol
LogP3.91
Rot. Bonds

About ethane;3-methyl-4-(trifluoromethyl)benzonitrile

ethane;3-methyl-4-(trifluoromethyl)benzonitrile (PubChem CID 143320070) has the molecular formula C11H12F3N and a molecular weight of 215.22 g/mol. Its IUPAC name is ethane;3-methyl-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Nameethane;3-methyl-4-(trifluoromethyl)benzonitrile
PubChem CID143320070
Molecular FormulaC11H12F3N
Molecular Weight215.22 g/mol
Exact Mass215.09
IUPAC Nameethane;3-methyl-4-(trifluoromethyl)benzonitrile
SMILESCC.Cc1cc(C#N)ccc1C(F)(F)F
InChIInChI=1S/C9H6F3N.C2H6/c1-6-4-7(5-13)2-3-8(6)9(10,11)12;1-2/h2-4H,1H3;1-2H3
InChIKeyJHJBBNVTWSDIEF-UHFFFAOYSA-N
XLogP3.91
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.22
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3,4-dimethylbenzonitrile;ethane;4-methyl-2-(trifluoromethyl)benzonitrile
CID 143594388
4-fluoro-3-methylbenzonitrile
CID 2779180
3-(cyanomethyl)-4-(trifluoromethyl)benzonitrile
CID 162523451
4-(bromomethyl)-3-(trifluoromethyl)benzonitrile
CID 58827160
3-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-4-methylbenzonitrile
CID 166716771
methyl 5-cyano-2-(trifluoromethyl)benzoate
CID 71060125
3-methyl-4-(2,2,2-trifluoroethylamino)benzonitrile
CID 60930131
4-pentan-2-yl-3-(trifluoromethyl)benzonitrile
CID 146382779
4-(ethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687096
4-amino-3-methylbenzonitrile
CID 7010316
4-chloro-2-methyl-1-(trifluoromethyl)benzene
CID 12712338
3-decylsulfonyl-4-(trifluoromethyl)benzonitrile
CID 54512075

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-4-(trifluoromethyl)benzonitrile?
The IUPAC name of ethane;3-methyl-4-(trifluoromethyl)benzonitrile (CID 143320070) is ethane;3-methyl-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for ethane;3-methyl-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for ethane;3-methyl-4-(trifluoromethyl)benzonitrile is CC.Cc1cc(C#N)ccc1C(F)(F)F.
What is the InChIKey of ethane;3-methyl-4-(trifluoromethyl)benzonitrile?
The InChIKey is JHJBBNVTWSDIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N.C2H6/c1-6-4-7(5-13)2-3-8(6)9(10,11)12;1-2/h2-4H,1H3;1-2H3.
What are the key properties of ethane;3-methyl-4-(trifluoromethyl)benzonitrile?
ethane;3-methyl-4-(trifluoromethyl)benzonitrile has a molecular weight of 215.22 g/mol, XLogP of 3.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 143320070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).