3-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]benzonitrile

C15H9F4NO — CID 58902818

IUPAC3-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]benzonitrile
SMILESCc1cc(-c2ccc(C#N)cc2F)ccc1OC(F)(F)F
InChIInChI=1S/C15H9F4NO/c1-9-6-11(3-5-14(9)21-15(17,18)19)12-4-2-10(8-20)7-13(12)16/h2-7H,1H3
InChIKeyFOZIODZTTSHNLC-UHFFFAOYSA-N
MW295.24 g/mol
LogP4.57
Rot. Bonds2

About 3-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]benzonitrile

3-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]benzonitrile (PubChem CID 58902818) has the molecular formula C15H9F4NO and a molecular weight of 295.24 g/mol. Its IUPAC name is 3-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]benzonitrile
PubChem CID58902818
Molecular FormulaC15H9F4NO
Molecular Weight295.24 g/mol
Exact Mass295.06
IUPAC Name3-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]benzonitrile
SMILESCc1cc(-c2ccc(C#N)cc2F)ccc1OC(F)(F)F
InChIInChI=1S/C15H9F4NO/c1-9-6-11(3-5-14(9)21-15(17,18)19)12-4-2-10(8-20)7-13(12)16/h2-7H,1H3
InChIKeyFOZIODZTTSHNLC-UHFFFAOYSA-N
XLogP4.57
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.24
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]benzonitrile (CID 58902818) is 3-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]benzonitrile is Cc1cc(-c2ccc(C#N)cc2F)ccc1OC(F)(F)F.
What is the InChIKey of 3-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]benzonitrile?
The InChIKey is FOZIODZTTSHNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F4NO/c1-9-6-11(3-5-14(9)21-15(17,18)19)12-4-2-10(8-20)7-13(12)16/h2-7H,1H3.
What are the key properties of 3-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]benzonitrile?
3-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]benzonitrile has a molecular weight of 295.24 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]benzonitrile is sourced from PubChem (CID 58902818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).