3,4,5-trifluorobenzonitrile

C7H2F3N — CID 593814

IUPAC3,4,5-trifluorobenzonitrile
SMILESN#Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C7H2F3N/c8-5-1-4(3-11)2-6(9)7(5)10/h1-2H
InChIKeyXFKYJMGXZXJYBS-UHFFFAOYSA-N
MW157.09 g/mol
LogP1.98
Rot. Bonds

About 3,4,5-trifluorobenzonitrile

3,4,5-trifluorobenzonitrile (PubChem CID 593814) has the molecular formula C7H2F3N and a molecular weight of 157.09 g/mol. Its IUPAC name is 3,4,5-trifluorobenzonitrile.

Molecular Properties

Compound Name3,4,5-trifluorobenzonitrile
PubChem CID593814
Molecular FormulaC7H2F3N
Molecular Weight157.09 g/mol
Exact Mass157.01
IUPAC Name3,4,5-trifluorobenzonitrile
SMILESN#Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C7H2F3N/c8-5-1-4(3-11)2-6(9)7(5)10/h1-2H
InChIKeyXFKYJMGXZXJYBS-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluorobenzonitrile?
The IUPAC name of 3,4,5-trifluorobenzonitrile (CID 593814) is 3,4,5-trifluorobenzonitrile.
What is the SMILES notation for 3,4,5-trifluorobenzonitrile?
The canonical SMILES for 3,4,5-trifluorobenzonitrile is N#Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 3,4,5-trifluorobenzonitrile?
The InChIKey is XFKYJMGXZXJYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F3N/c8-5-1-4(3-11)2-6(9)7(5)10/h1-2H.
What are the key properties of 3,4,5-trifluorobenzonitrile?
3,4,5-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 3,4,5-trifluorobenzonitrile is sourced from PubChem (CID 593814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).