3-fluoro-2-(4-formylphenyl)-4-methylbenzonitrile

C15H10FNO — CID 121004994

IUPAC3-fluoro-2-(4-formylphenyl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(-c2ccc(C=O)cc2)c1F
InChIInChI=1S/C15H10FNO/c1-10-2-5-13(8-17)14(15(10)16)12-6-3-11(9-18)4-7-12/h2-7,9H,1H3
InChIKeyMZJAFXRQDXVRCW-UHFFFAOYSA-N
MW239.25 g/mol
LogP3.49
Rot. Bonds2

About 3-fluoro-2-(4-formylphenyl)-4-methylbenzonitrile

3-fluoro-2-(4-formylphenyl)-4-methylbenzonitrile (PubChem CID 121004994) has the molecular formula C15H10FNO and a molecular weight of 239.25 g/mol. Its IUPAC name is 3-fluoro-2-(4-formylphenyl)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-fluoro-2-(4-formylphenyl)-4-methylbenzonitrile
PubChem CID121004994
Molecular FormulaC15H10FNO
Molecular Weight239.25 g/mol
Exact Mass239.07
IUPAC Name3-fluoro-2-(4-formylphenyl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(-c2ccc(C=O)cc2)c1F
InChIInChI=1S/C15H10FNO/c1-10-2-5-13(8-17)14(15(10)16)12-6-3-11(9-18)4-7-12/h2-7,9H,1H3
InChIKeyMZJAFXRQDXVRCW-UHFFFAOYSA-N
XLogP3.49
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-formylphenyl)-2,3,5,6-tetramethylphenyl]benzaldehyde
CID 11462006
2-formyl-3,4-dimethylbenzonitrile
CID 89039539
4-cyano-3-fluoro-2-(4-prop-1-enylphenyl)benzoic acid
CID 54138523
2-fluoro-5-formylbenzene-1,3-dicarbonitrile
CID 154726103
2-(4-formylphenyl)-5-methylpyridine-3-carbonitrile
CID 143194342
3-fluoro-2-hydroxy-4-methylbenzonitrile
CID 117275995
4-(4-hydroxy-2,6-dimethylphenyl)benzaldehyde
CID 51350055
2-(2,5-dimethylphenoxy)-5-formylbenzonitrile
CID 114063341
4-(2,4,6-trifluorophenyl)benzaldehyde
CID 54910403
4-methyl-2-phenylbenzene-1,3-dicarbonitrile
CID 90016382
(2-cyano-4-formylphenyl)boronic acid
CID 178013294
5-(2,6-dimethylphenyl)-2-fluorobenzene-1,3-dicarbonitrile;ethane
CID 144713865

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(4-formylphenyl)-4-methylbenzonitrile?
The IUPAC name of 3-fluoro-2-(4-formylphenyl)-4-methylbenzonitrile (CID 121004994) is 3-fluoro-2-(4-formylphenyl)-4-methylbenzonitrile.
What is the SMILES notation for 3-fluoro-2-(4-formylphenyl)-4-methylbenzonitrile?
The canonical SMILES for 3-fluoro-2-(4-formylphenyl)-4-methylbenzonitrile is Cc1ccc(C#N)c(-c2ccc(C=O)cc2)c1F.
What is the InChIKey of 3-fluoro-2-(4-formylphenyl)-4-methylbenzonitrile?
The InChIKey is MZJAFXRQDXVRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO/c1-10-2-5-13(8-17)14(15(10)16)12-6-3-11(9-18)4-7-12/h2-7,9H,1H3.
What are the key properties of 3-fluoro-2-(4-formylphenyl)-4-methylbenzonitrile?
3-fluoro-2-(4-formylphenyl)-4-methylbenzonitrile has a molecular weight of 239.25 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(4-formylphenyl)-4-methylbenzonitrile is sourced from PubChem (CID 121004994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).