2,3,5,6-tetrafluoro-4-formylbenzonitrile

C8HF4NO — CID 131607107

IUPAC2,3,5,6-tetrafluoro-4-formylbenzonitrile
SMILESN#Cc1c(F)c(F)c(C=O)c(F)c1F
InChIInChI=1S/C8HF4NO/c9-5-3(1-13)6(10)8(12)4(2-14)7(5)11/h2H
InChIKeyIBYNPXFSPULPPU-UHFFFAOYSA-N
MW203.09 g/mol
LogP1.93
Rot. Bonds1

About 2,3,5,6-tetrafluoro-4-formylbenzonitrile

2,3,5,6-tetrafluoro-4-formylbenzonitrile (PubChem CID 131607107) has the molecular formula C8HF4NO and a molecular weight of 203.09 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-formylbenzonitrile.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-formylbenzonitrile
PubChem CID131607107
Molecular FormulaC8HF4NO
Molecular Weight203.09 g/mol
Exact Mass203.00
IUPAC Name2,3,5,6-tetrafluoro-4-formylbenzonitrile
SMILESN#Cc1c(F)c(F)c(C=O)c(F)c1F
InChIInChI=1S/C8HF4NO/c9-5-3(1-13)6(10)8(12)4(2-14)7(5)11/h2H
InChIKeyIBYNPXFSPULPPU-UHFFFAOYSA-N
XLogP1.93
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.09
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,3,5,6-tetrafluoro-4-formylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,5,6-tetrafluoroterephthalaldehyde
CID 10420501
2,3,5,6-tetrafluorobenzene-1,4-dicarbonitrile;2,4,5,6-tetrafluorobenzene-1,3-dicarbonitrile
CID 87620295
2,4,6-trifluorobenzene-1,3,5-tricarbonitrile
CID 12745042
3-(4-cyano-2,3,5,6-tetrafluorophenyl)-2-fluoroprop-2-enoic acid
CID 154111698
3-chloro-2,4,5,6-tetrafluorobenzonitrile
CID 11615422
2-fluoro-3,6-diformylbenzonitrile
CID 171011652
4-ethenyl-2,3,5,6-tetrafluorobenzaldehyde
CID 163463323
2-formyl-4,6-dimethylbenzene-1,3,5-tricarbonitrile
CID 20510505
2-chloro-3,4,5,6-tetrafluorobenzonitrile
CID 25067355
2-chloro-3,5,6-trifluoroterephthalaldehyde
CID 87294462
2,3,5,6-tetrafluoro-4-[(E)-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 135025586
2-fluoro-3-formyl-4-methoxybenzonitrile
CID 131267747

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-formylbenzonitrile?
The IUPAC name of 2,3,5,6-tetrafluoro-4-formylbenzonitrile (CID 131607107) is 2,3,5,6-tetrafluoro-4-formylbenzonitrile.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-formylbenzonitrile?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-formylbenzonitrile is N#Cc1c(F)c(F)c(C=O)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-formylbenzonitrile?
The InChIKey is IBYNPXFSPULPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HF4NO/c9-5-3(1-13)6(10)8(12)4(2-14)7(5)11/h2H.
What are the key properties of 2,3,5,6-tetrafluoro-4-formylbenzonitrile?
2,3,5,6-tetrafluoro-4-formylbenzonitrile has a molecular weight of 203.09 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-formylbenzonitrile is sourced from PubChem (CID 131607107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).