2,3,5-trifluorobenzonitrile

C7H2F3N — CID 2776998

IUPAC2,3,5-trifluorobenzonitrile
SMILESN#Cc1cc(F)cc(F)c1F
InChIInChI=1S/C7H2F3N/c8-5-1-4(3-11)7(10)6(9)2-5/h1-2H
InChIKeyMMPKVFQMDMBXSG-UHFFFAOYSA-N
MW157.09 g/mol
LogP1.98
Rot. Bonds

About 2,3,5-trifluorobenzonitrile

2,3,5-trifluorobenzonitrile (PubChem CID 2776998) has the molecular formula C7H2F3N and a molecular weight of 157.09 g/mol. Its IUPAC name is 2,3,5-trifluorobenzonitrile.

Molecular Properties

Compound Name2,3,5-trifluorobenzonitrile
PubChem CID2776998
Molecular FormulaC7H2F3N
Molecular Weight157.09 g/mol
Exact Mass157.01
IUPAC Name2,3,5-trifluorobenzonitrile
SMILESN#Cc1cc(F)cc(F)c1F
InChIInChI=1S/C7H2F3N/c8-5-1-4(3-11)7(10)6(9)2-5/h1-2H
InChIKeyMMPKVFQMDMBXSG-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_1', 'substructure': 'N/A'}

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Related Compounds

2,5-difluoro-3-methylsulfanylbenzonitrile
CID 117280034
3-cyano-4,5-difluorobenzoic acid
CID 105440371
3-(chloromethyl)-2,5-difluorobenzonitrile
CID 130951372
2-(2,3,5-trifluorophenyl)propanedinitrile
CID 119032046
2-cyano-4,6-difluorobenzoyl chloride
CID 131072058
2,3-difluoro-5-(2-hydroxypropan-2-yl)benzonitrile
CID 131467093
2-bromo-4-(2,3,5-trifluoroanilino)benzonitrile
CID 107276295
3-cyclopropyloxy-2,5-difluorobenzonitrile
CID 156825517
2,3,5-trifluoro-4-methylbenzonitrile
CID 24820344
5-aminosulfanyl-2,3-difluorobenzonitrile;propane
CID 171542517
3-fluoro-5-(2,3,5-trifluoroanilino)benzonitrile
CID 102816232
5-fluoro-2-(2,3,5,6-tetrafluoroanilino)benzonitrile
CID 107644805

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trifluorobenzonitrile?
The IUPAC name of 2,3,5-trifluorobenzonitrile (CID 2776998) is 2,3,5-trifluorobenzonitrile.
What is the SMILES notation for 2,3,5-trifluorobenzonitrile?
The canonical SMILES for 2,3,5-trifluorobenzonitrile is N#Cc1cc(F)cc(F)c1F.
What is the InChIKey of 2,3,5-trifluorobenzonitrile?
The InChIKey is MMPKVFQMDMBXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F3N/c8-5-1-4(3-11)7(10)6(9)2-5/h1-2H.
What are the key properties of 2,3,5-trifluorobenzonitrile?
2,3,5-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 2,3,5-trifluorobenzonitrile is sourced from PubChem (CID 2776998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).