2-(difluoromethoxy)-5-formyl-4-methylbenzonitrile

C10H7F2NO2 — CID 131300396

IUPAC2-(difluoromethoxy)-5-formyl-4-methylbenzonitrile
SMILESCc1cc(OC(F)F)c(C#N)cc1C=O
InChIInChI=1S/C10H7F2NO2/c1-6-2-9(15-10(11)12)7(4-13)3-8(6)5-14/h2-3,5,10H,1H3
InChIKeyBERFBHUXAPLNAM-UHFFFAOYSA-N
MW211.17 g/mol
LogP2.28
Rot. Bonds3

About 2-(difluoromethoxy)-5-formyl-4-methylbenzonitrile

2-(difluoromethoxy)-5-formyl-4-methylbenzonitrile (PubChem CID 131300396) has the molecular formula C10H7F2NO2 and a molecular weight of 211.17 g/mol. Its IUPAC name is 2-(difluoromethoxy)-5-formyl-4-methylbenzonitrile.

Molecular Properties

Compound Name2-(difluoromethoxy)-5-formyl-4-methylbenzonitrile
PubChem CID131300396
Molecular FormulaC10H7F2NO2
Molecular Weight211.17 g/mol
Exact Mass211.04
IUPAC Name2-(difluoromethoxy)-5-formyl-4-methylbenzonitrile
SMILESCc1cc(OC(F)F)c(C#N)cc1C=O
InChIInChI=1S/C10H7F2NO2/c1-6-2-9(15-10(11)12)7(4-13)3-8(6)5-14/h2-3,5,10H,1H3
InChIKeyBERFBHUXAPLNAM-UHFFFAOYSA-N
XLogP2.28
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(difluoromethoxy)-5-formyl-4-methylbenzonitrile 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

ethyl 2-[4-cyano-5-(difluoromethoxy)-2-formylphenyl]acetate
CID 134653807
4-chloro-5-(difluoromethoxy)-2-methylbenzaldehyde
CID 171004500
methyl 2-cyano-5-(difluoromethoxy)-4-formylbenzoate
CID 134646562
4-acetyl-5-(difluoromethoxy)-2-methylbenzaldehyde
CID 171032064
(E)-3-[2-(difluoromethoxy)-5-formyl-4-methylphenyl]prop-2-enoic acid
CID 171026502
2-[2-cyano-4-(difluoromethoxy)-5-formylphenyl]-2-hydroxyacetic acid
CID 171030869
4-fluoro-5-formyl-2-methylbenzonitrile
CID 59370534
2-(difluoromethoxy)-4-fluorobenzonitrile
CID 59295388
methyl 5-cyano-2-(difluoromethoxy)-4-methylbenzoate
CID 134646721
3-(difluoromethoxy)-2-fluoro-5-methylbenzaldehyde
CID 131567111
3-(difluoromethoxy)-2,5-dimethylbenzaldehyde
CID 131524669
ethyl 3-cyano-2-(difluoromethoxy)-6-formylbenzoate
CID 134651548

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-5-formyl-4-methylbenzonitrile?
The IUPAC name of 2-(difluoromethoxy)-5-formyl-4-methylbenzonitrile (CID 131300396) is 2-(difluoromethoxy)-5-formyl-4-methylbenzonitrile.
What is the SMILES notation for 2-(difluoromethoxy)-5-formyl-4-methylbenzonitrile?
The canonical SMILES for 2-(difluoromethoxy)-5-formyl-4-methylbenzonitrile is Cc1cc(OC(F)F)c(C#N)cc1C=O.
What is the InChIKey of 2-(difluoromethoxy)-5-formyl-4-methylbenzonitrile?
The InChIKey is BERFBHUXAPLNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2NO2/c1-6-2-9(15-10(11)12)7(4-13)3-8(6)5-14/h2-3,5,10H,1H3.
What are the key properties of 2-(difluoromethoxy)-5-formyl-4-methylbenzonitrile?
2-(difluoromethoxy)-5-formyl-4-methylbenzonitrile has a molecular weight of 211.17 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-5-formyl-4-methylbenzonitrile is sourced from PubChem (CID 131300396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).