2,4,6-trifluorobenzonitrile

C7H2F3N — CID 737177

IUPAC2,4,6-trifluorobenzonitrile
SMILESN#Cc1c(F)cc(F)cc1F
InChIInChI=1S/C7H2F3N/c8-4-1-6(9)5(3-11)7(10)2-4/h1-2H
InChIKeyHTKFGTCCOJIUIK-UHFFFAOYSA-N
MW157.09 g/mol
LogP1.98
Rot. Bonds

About 2,4,6-trifluorobenzonitrile

2,4,6-trifluorobenzonitrile (PubChem CID 737177) has the molecular formula C7H2F3N and a molecular weight of 157.09 g/mol. Its IUPAC name is 2,4,6-trifluorobenzonitrile.

Molecular Properties

Compound Name2,4,6-trifluorobenzonitrile
PubChem CID737177
Molecular FormulaC7H2F3N
Molecular Weight157.09 g/mol
Exact Mass157.01
IUPAC Name2,4,6-trifluorobenzonitrile
SMILESN#Cc1c(F)cc(F)cc1F
InChIInChI=1S/C7H2F3N/c8-4-1-6(9)5(3-11)7(10)2-4/h1-2H
InChIKeyHTKFGTCCOJIUIK-UHFFFAOYSA-N
XLogP1.98
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.09
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trifluorobenzonitrile?
The IUPAC name of 2,4,6-trifluorobenzonitrile (CID 737177) is 2,4,6-trifluorobenzonitrile.
What is the SMILES notation for 2,4,6-trifluorobenzonitrile?
The canonical SMILES for 2,4,6-trifluorobenzonitrile is N#Cc1c(F)cc(F)cc1F.
What is the InChIKey of 2,4,6-trifluorobenzonitrile?
The InChIKey is HTKFGTCCOJIUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F3N/c8-4-1-6(9)5(3-11)7(10)2-4/h1-2H.
What are the key properties of 2,4,6-trifluorobenzonitrile?
2,4,6-trifluorobenzonitrile has a molecular weight of 157.09 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trifluorobenzonitrile is sourced from PubChem (CID 737177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).