3-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)benzonitrile

C15H9F4N — CID 165437703

IUPAC3-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)benzonitrile
SMILESCc1cc(F)ccc1-c1cc(C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C15H9F4N/c1-9-4-13(16)2-3-14(9)11-5-10(8-20)6-12(7-11)15(17,18)19/h2-7H,1H3
InChIKeyFYQIRZZJMYGZBT-UHFFFAOYSA-N
MW279.24 g/mol
LogP4.69
Rot. Bonds1

About 3-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)benzonitrile

3-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)benzonitrile (PubChem CID 165437703) has the molecular formula C15H9F4N and a molecular weight of 279.24 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)benzonitrile
PubChem CID165437703
Molecular FormulaC15H9F4N
Molecular Weight279.24 g/mol
Exact Mass279.07
IUPAC Name3-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)benzonitrile
SMILESCc1cc(F)ccc1-c1cc(C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C15H9F4N/c1-9-4-13(16)2-3-14(9)11-5-10(8-20)6-12(7-11)15(17,18)19/h2-7H,1H3
InChIKeyFYQIRZZJMYGZBT-UHFFFAOYSA-N
XLogP4.69
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]benzonitrile
CID 165437699
3-[4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)benzonitrile
CID 172534999
3-(4-chlorophenyl)-5-(trifluoromethyl)benzonitrile
CID 122475491
3-(4-iodophenyl)-5-(trifluoromethyl)benzonitrile
CID 167515136
3-[3-fluoro-5-(trifluoromethyl)phenyl]-5-methoxybenzonitrile
CID 122475979
4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155218065
2,4-difluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]benzene
CID 169072337
3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295670
3,5-bis[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-(4-cyano-2-methylphenyl)benzonitrile
CID 161387011
3-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499580
4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 11381476
4-[4-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]phenyl]-3-methylbenzonitrile
CID 161491173

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)benzonitrile (CID 165437703) is 3-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)benzonitrile is Cc1cc(F)ccc1-c1cc(C#N)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)benzonitrile?
The InChIKey is FYQIRZZJMYGZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F4N/c1-9-4-13(16)2-3-14(9)11-5-10(8-20)6-12(7-11)15(17,18)19/h2-7H,1H3.
What are the key properties of 3-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)benzonitrile?
3-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)benzonitrile has a molecular weight of 279.24 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 165437703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).