4-[2,4-bis(trifluoromethyl)phenyl]-2,6-difluorobenzonitrile

C15H5F8N — CID 134473360

IUPAC4-[2,4-bis(trifluoromethyl)phenyl]-2,6-difluorobenzonitrile
SMILESN#Cc1c(F)cc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1F
InChIInChI=1S/C15H5F8N/c16-12-3-7(4-13(17)10(12)6-24)9-2-1-8(14(18,19)20)5-11(9)15(21,22)23/h1-5H
InChIKeyRTIQISGXBXYJHP-UHFFFAOYSA-N
MW351.20 g/mol
LogP5.54
Rot. Bonds1

About 4-[2,4-bis(trifluoromethyl)phenyl]-2,6-difluorobenzonitrile

4-[2,4-bis(trifluoromethyl)phenyl]-2,6-difluorobenzonitrile (PubChem CID 134473360) has the molecular formula C15H5F8N and a molecular weight of 351.20 g/mol. Its IUPAC name is 4-[2,4-bis(trifluoromethyl)phenyl]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[2,4-bis(trifluoromethyl)phenyl]-2,6-difluorobenzonitrile
PubChem CID134473360
Molecular FormulaC15H5F8N
Molecular Weight351.20 g/mol
Exact Mass351.03
IUPAC Name4-[2,4-bis(trifluoromethyl)phenyl]-2,6-difluorobenzonitrile
SMILESN#Cc1c(F)cc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1F
InChIInChI=1S/C15H5F8N/c16-12-3-7(4-13(17)10(12)6-24)9-2-1-8(14(18,19)20)5-11(9)15(21,22)23/h1-5H
InChIKeyRTIQISGXBXYJHP-UHFFFAOYSA-N
XLogP5.54
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.20
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[2,4-bis(trifluoromethyl)phenyl]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[2,4-bis(trifluoromethyl)phenyl]-2,6-difluorobenzonitrile (CID 134473360) is 4-[2,4-bis(trifluoromethyl)phenyl]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[2,4-bis(trifluoromethyl)phenyl]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[2,4-bis(trifluoromethyl)phenyl]-2,6-difluorobenzonitrile is N#Cc1c(F)cc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1F.
What is the InChIKey of 4-[2,4-bis(trifluoromethyl)phenyl]-2,6-difluorobenzonitrile?
The InChIKey is RTIQISGXBXYJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5F8N/c16-12-3-7(4-13(17)10(12)6-24)9-2-1-8(14(18,19)20)5-11(9)15(21,22)23/h1-5H.
What are the key properties of 4-[2,4-bis(trifluoromethyl)phenyl]-2,6-difluorobenzonitrile?
4-[2,4-bis(trifluoromethyl)phenyl]-2,6-difluorobenzonitrile has a molecular weight of 351.20 g/mol, XLogP of 5.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-bis(trifluoromethyl)phenyl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 134473360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).