2,4-difluoro-5-formyl-3-methylbenzonitrile

C9H5F2NO — CID 139533736

IUPAC2,4-difluoro-5-formyl-3-methylbenzonitrile
SMILESCc1c(F)c(C#N)cc(C=O)c1F
InChIInChI=1S/C9H5F2NO/c1-5-8(10)6(3-12)2-7(4-13)9(5)11/h2,4H,1H3
InChIKeyOIADRUSECLIJKJ-UHFFFAOYSA-N
MW181.14 g/mol
LogP1.96
Rot. Bonds1

About 2,4-difluoro-5-formyl-3-methylbenzonitrile

2,4-difluoro-5-formyl-3-methylbenzonitrile (PubChem CID 139533736) has the molecular formula C9H5F2NO and a molecular weight of 181.14 g/mol. Its IUPAC name is 2,4-difluoro-5-formyl-3-methylbenzonitrile.

Molecular Properties

Compound Name2,4-difluoro-5-formyl-3-methylbenzonitrile
PubChem CID139533736
Molecular FormulaC9H5F2NO
Molecular Weight181.14 g/mol
Exact Mass181.03
IUPAC Name2,4-difluoro-5-formyl-3-methylbenzonitrile
SMILESCc1c(F)c(C#N)cc(C=O)c1F
InChIInChI=1S/C9H5F2NO/c1-5-8(10)6(3-12)2-7(4-13)9(5)11/h2,4H,1H3
InChIKeyOIADRUSECLIJKJ-UHFFFAOYSA-N
XLogP1.96
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.14
LogP ≤ 51.96
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-fluoro-5-formyl-2-methylbenzonitrile
CID 59370534
2-fluoro-5-formylbenzene-1,3-dicarbonitrile
CID 154726103
4-cyano-5-fluoro-2-formylbenzamide
CID 171015999
2,3,5-trifluoro-4-methylbenzonitrile
CID 24820344
4-amino-2-fluoro-3,5-dimethylbenzonitrile
CID 156889855
2-fluoro-4-formyl-5-hydroxybenzonitrile
CID 130063154
2,3-diformyl-5-methylbenzonitrile
CID 170996170
2-(difluoromethoxy)-5-formyl-4-methylbenzonitrile
CID 131300396
3-fluoro-4-formyl-2-trimethylsilylbenzonitrile
CID 10878717
5-fluoro-3-formyl-2-hydroxybenzonitrile
CID 130063153
4-amino-2-fluoro-3-methylbenzonitrile;ethane
CID 144708474
(E)-3-(5-cyano-4-formyl-2-methylphenyl)prop-2-enoic acid
CID 171017147

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-formyl-3-methylbenzonitrile?
The IUPAC name of 2,4-difluoro-5-formyl-3-methylbenzonitrile (CID 139533736) is 2,4-difluoro-5-formyl-3-methylbenzonitrile.
What is the SMILES notation for 2,4-difluoro-5-formyl-3-methylbenzonitrile?
The canonical SMILES for 2,4-difluoro-5-formyl-3-methylbenzonitrile is Cc1c(F)c(C#N)cc(C=O)c1F.
What is the InChIKey of 2,4-difluoro-5-formyl-3-methylbenzonitrile?
The InChIKey is OIADRUSECLIJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2NO/c1-5-8(10)6(3-12)2-7(4-13)9(5)11/h2,4H,1H3.
What are the key properties of 2,4-difluoro-5-formyl-3-methylbenzonitrile?
2,4-difluoro-5-formyl-3-methylbenzonitrile has a molecular weight of 181.14 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-formyl-3-methylbenzonitrile is sourced from PubChem (CID 139533736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).