4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-difluorobenzonitrile

C15H5F5N2 — CID 142414168

IUPAC4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-difluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(F)c(C#N)cc2F)c(C(F)(F)F)c1
InChIInChI=1S/C15H5F5N2/c16-13-5-11(14(17)4-9(13)7-22)10-2-1-8(6-21)3-12(10)15(18,19)20/h1-5H
InChIKeyWQLMPXFMYVHCHN-UHFFFAOYSA-N
MW308.21 g/mol
LogP4.39
Rot. Bonds1

About 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-difluorobenzonitrile

4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-difluorobenzonitrile (PubChem CID 142414168) has the molecular formula C15H5F5N2 and a molecular weight of 308.21 g/mol. Its IUPAC name is 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-difluorobenzonitrile
PubChem CID142414168
Molecular FormulaC15H5F5N2
Molecular Weight308.21 g/mol
Exact Mass308.04
IUPAC Name4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-difluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(F)c(C#N)cc2F)c(C(F)(F)F)c1
InChIInChI=1S/C15H5F5N2/c16-13-5-11(14(17)4-9(13)7-22)10-2-1-8(6-21)3-12(10)15(18,19)20/h1-5H
InChIKeyWQLMPXFMYVHCHN-UHFFFAOYSA-N
XLogP4.39
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-difluorobenzonitrile?
The IUPAC name of 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-difluorobenzonitrile (CID 142414168) is 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-difluorobenzonitrile.
What is the SMILES notation for 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-difluorobenzonitrile?
The canonical SMILES for 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-difluorobenzonitrile is N#Cc1ccc(-c2cc(F)c(C#N)cc2F)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-difluorobenzonitrile?
The InChIKey is WQLMPXFMYVHCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5F5N2/c16-13-5-11(14(17)4-9(13)7-22)10-2-1-8(6-21)3-12(10)15(18,19)20/h1-5H.
What are the key properties of 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-difluorobenzonitrile?
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-difluorobenzonitrile has a molecular weight of 308.21 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-difluorobenzonitrile is sourced from PubChem (CID 142414168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).