2-(difluoromethoxy)-4-[4-(trifluoromethyl)phenyl]benzonitrile

C15H8F5NO — CID 175686575

IUPAC2-(difluoromethoxy)-4-[4-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1OC(F)F
InChIInChI=1S/C15H8F5NO/c16-14(17)22-13-7-10(1-2-11(13)8-21)9-3-5-12(6-4-9)15(18,19)20/h1-7,14H
InChIKeyJTQZZMHEBKNJNL-UHFFFAOYSA-N
MW313.23 g/mol
LogP4.85
Rot. Bonds3

About 2-(difluoromethoxy)-4-[4-(trifluoromethyl)phenyl]benzonitrile

2-(difluoromethoxy)-4-[4-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 175686575) has the molecular formula C15H8F5NO and a molecular weight of 313.23 g/mol. Its IUPAC name is 2-(difluoromethoxy)-4-[4-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-(difluoromethoxy)-4-[4-(trifluoromethyl)phenyl]benzonitrile
PubChem CID175686575
Molecular FormulaC15H8F5NO
Molecular Weight313.23 g/mol
Exact Mass313.05
IUPAC Name2-(difluoromethoxy)-4-[4-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1OC(F)F
InChIInChI=1S/C15H8F5NO/c16-14(17)22-13-7-10(1-2-11(13)8-21)9-3-5-12(6-4-9)15(18,19)20/h1-7,14H
InChIKeyJTQZZMHEBKNJNL-UHFFFAOYSA-N
XLogP4.85
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-4-[4-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2-(difluoromethoxy)-4-[4-(trifluoromethyl)phenyl]benzonitrile (CID 175686575) is 2-(difluoromethoxy)-4-[4-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2-(difluoromethoxy)-4-[4-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2-(difluoromethoxy)-4-[4-(trifluoromethyl)phenyl]benzonitrile is N#Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1OC(F)F.
What is the InChIKey of 2-(difluoromethoxy)-4-[4-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is JTQZZMHEBKNJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F5NO/c16-14(17)22-13-7-10(1-2-11(13)8-21)9-3-5-12(6-4-9)15(18,19)20/h1-7,14H.
What are the key properties of 2-(difluoromethoxy)-4-[4-(trifluoromethyl)phenyl]benzonitrile?
2-(difluoromethoxy)-4-[4-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 313.23 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-4-[4-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 175686575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).