2,3,5-trifluoro-4-methylbenzonitrile

C8H4F3N — CID 24820344

IUPAC2,3,5-trifluoro-4-methylbenzonitrile
SMILESCc1c(F)cc(C#N)c(F)c1F
InChIInChI=1S/C8H4F3N/c1-4-6(9)2-5(3-12)8(11)7(4)10/h2H,1H3
InChIKeyIOMMVEOEDPHTNI-UHFFFAOYSA-N
MW171.12 g/mol
LogP2.28
Rot. Bonds

About 2,3,5-trifluoro-4-methylbenzonitrile

2,3,5-trifluoro-4-methylbenzonitrile (PubChem CID 24820344) has the molecular formula C8H4F3N and a molecular weight of 171.12 g/mol. Its IUPAC name is 2,3,5-trifluoro-4-methylbenzonitrile.

Molecular Properties

Compound Name2,3,5-trifluoro-4-methylbenzonitrile
PubChem CID24820344
Molecular FormulaC8H4F3N
Molecular Weight171.12 g/mol
Exact Mass171.03
IUPAC Name2,3,5-trifluoro-4-methylbenzonitrile
SMILESCc1c(F)cc(C#N)c(F)c1F
InChIInChI=1S/C8H4F3N/c1-4-6(9)2-5(3-12)8(11)7(4)10/h2H,1H3
InChIKeyIOMMVEOEDPHTNI-UHFFFAOYSA-N
XLogP2.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.12
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trifluoro-4-methylbenzonitrile?
The IUPAC name of 2,3,5-trifluoro-4-methylbenzonitrile (CID 24820344) is 2,3,5-trifluoro-4-methylbenzonitrile.
What is the SMILES notation for 2,3,5-trifluoro-4-methylbenzonitrile?
The canonical SMILES for 2,3,5-trifluoro-4-methylbenzonitrile is Cc1c(F)cc(C#N)c(F)c1F.
What is the InChIKey of 2,3,5-trifluoro-4-methylbenzonitrile?
The InChIKey is IOMMVEOEDPHTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3N/c1-4-6(9)2-5(3-12)8(11)7(4)10/h2H,1H3.
What are the key properties of 2,3,5-trifluoro-4-methylbenzonitrile?
2,3,5-trifluoro-4-methylbenzonitrile has a molecular weight of 171.12 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trifluoro-4-methylbenzonitrile is sourced from PubChem (CID 24820344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).