3-[3-fluoro-5-(trifluoromethyl)phenyl]-5-methoxybenzonitrile

C15H9F4NO — CID 122475979

IUPAC3-[3-fluoro-5-(trifluoromethyl)phenyl]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(-c2cc(F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H9F4NO/c1-21-14-3-9(8-20)2-10(6-14)11-4-12(15(17,18)19)7-13(16)5-11/h2-7H,1H3
InChIKeyUVQAAZZYROHPDE-UHFFFAOYSA-N
MW295.24 g/mol
LogP4.39
Rot. Bonds2

About 3-[3-fluoro-5-(trifluoromethyl)phenyl]-5-methoxybenzonitrile

3-[3-fluoro-5-(trifluoromethyl)phenyl]-5-methoxybenzonitrile (PubChem CID 122475979) has the molecular formula C15H9F4NO and a molecular weight of 295.24 g/mol. Its IUPAC name is 3-[3-fluoro-5-(trifluoromethyl)phenyl]-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-[3-fluoro-5-(trifluoromethyl)phenyl]-5-methoxybenzonitrile
PubChem CID122475979
Molecular FormulaC15H9F4NO
Molecular Weight295.24 g/mol
Exact Mass295.06
IUPAC Name3-[3-fluoro-5-(trifluoromethyl)phenyl]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(-c2cc(F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H9F4NO/c1-21-14-3-9(8-20)2-10(6-14)11-4-12(15(17,18)19)7-13(16)5-11/h2-7H,1H3
InChIKeyUVQAAZZYROHPDE-UHFFFAOYSA-N
XLogP4.39
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 ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-(trifluoromethyl)phenyl]-5-methoxybenzonitrile?
The IUPAC name of 3-[3-fluoro-5-(trifluoromethyl)phenyl]-5-methoxybenzonitrile (CID 122475979) is 3-[3-fluoro-5-(trifluoromethyl)phenyl]-5-methoxybenzonitrile.
What is the SMILES notation for 3-[3-fluoro-5-(trifluoromethyl)phenyl]-5-methoxybenzonitrile?
The canonical SMILES for 3-[3-fluoro-5-(trifluoromethyl)phenyl]-5-methoxybenzonitrile is COc1cc(C#N)cc(-c2cc(F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[3-fluoro-5-(trifluoromethyl)phenyl]-5-methoxybenzonitrile?
The InChIKey is UVQAAZZYROHPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F4NO/c1-21-14-3-9(8-20)2-10(6-14)11-4-12(15(17,18)19)7-13(16)5-11/h2-7H,1H3.
What are the key properties of 3-[3-fluoro-5-(trifluoromethyl)phenyl]-5-methoxybenzonitrile?
3-[3-fluoro-5-(trifluoromethyl)phenyl]-5-methoxybenzonitrile has a molecular weight of 295.24 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-(trifluoromethyl)phenyl]-5-methoxybenzonitrile is sourced from PubChem (CID 122475979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).