2-(difluoromethoxy)-3-fluoro-6-formylbenzonitrile

C9H4F3NO2 — CID 131291335

IUPAC2-(difluoromethoxy)-3-fluoro-6-formylbenzonitrile
SMILESN#Cc1c(C=O)ccc(F)c1OC(F)F
InChIInChI=1S/C9H4F3NO2/c10-7-2-1-5(4-14)6(3-13)8(7)15-9(11)12/h1-2,4,9H
InChIKeyUJBKZAKMAUGGPW-UHFFFAOYSA-N
MW215.13 g/mol
LogP2.11
Rot. Bonds3

About 2-(difluoromethoxy)-3-fluoro-6-formylbenzonitrile

2-(difluoromethoxy)-3-fluoro-6-formylbenzonitrile (PubChem CID 131291335) has the molecular formula C9H4F3NO2 and a molecular weight of 215.13 g/mol. Its IUPAC name is 2-(difluoromethoxy)-3-fluoro-6-formylbenzonitrile.

Molecular Properties

Compound Name2-(difluoromethoxy)-3-fluoro-6-formylbenzonitrile
PubChem CID131291335
Molecular FormulaC9H4F3NO2
Molecular Weight215.13 g/mol
Exact Mass215.02
IUPAC Name2-(difluoromethoxy)-3-fluoro-6-formylbenzonitrile
SMILESN#Cc1c(C=O)ccc(F)c1OC(F)F
InChIInChI=1S/C9H4F3NO2/c10-7-2-1-5(4-14)6(3-13)8(7)15-9(11)12/h1-2,4,9H
InChIKeyUJBKZAKMAUGGPW-UHFFFAOYSA-N
XLogP2.11
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.13
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-acetyl-2-(difluoromethoxy)-3-fluorobenzonitrile
CID 131396248
2-[2-cyano-3-(difluoromethoxy)-4-formylphenyl]-2-hydroxyacetic acid
CID 171014650
2-[2-cyano-6-(difluoromethoxy)-3-formylphenyl]-2-hydroxyacetic acid
CID 171014777
2-fluoro-3,6-diformylbenzonitrile
CID 171011652
methyl 2-cyano-6-(difluoromethoxy)-3-formylbenzoate
CID 134649553
ethyl 2-[2-cyano-3-(difluoromethoxy)-4-formylphenyl]acetate
CID 134653788
2-[3-cyano-2-(difluoromethoxy)-6-formylphenyl]-2-hydroxyacetic acid
CID 171014865
2-(difluoromethoxy)-3-methoxyterephthalaldehyde
CID 171027843
2-(2-cyano-3-fluoro-6-formylphenyl)-2-hydroxyacetic acid
CID 171017192
2-acetyl-6-fluoro-3-formylbenzonitrile
CID 171017089
ethyl 3-cyano-2-(difluoromethoxy)-6-formylbenzoate
CID 134651548
3-(difluoromethoxy)-4-fluoro-2-formylbenzoic acid
CID 171025953

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-3-fluoro-6-formylbenzonitrile?
The IUPAC name of 2-(difluoromethoxy)-3-fluoro-6-formylbenzonitrile (CID 131291335) is 2-(difluoromethoxy)-3-fluoro-6-formylbenzonitrile.
What is the SMILES notation for 2-(difluoromethoxy)-3-fluoro-6-formylbenzonitrile?
The canonical SMILES for 2-(difluoromethoxy)-3-fluoro-6-formylbenzonitrile is N#Cc1c(C=O)ccc(F)c1OC(F)F.
What is the InChIKey of 2-(difluoromethoxy)-3-fluoro-6-formylbenzonitrile?
The InChIKey is UJBKZAKMAUGGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3NO2/c10-7-2-1-5(4-14)6(3-13)8(7)15-9(11)12/h1-2,4,9H.
What are the key properties of 2-(difluoromethoxy)-3-fluoro-6-formylbenzonitrile?
2-(difluoromethoxy)-3-fluoro-6-formylbenzonitrile has a molecular weight of 215.13 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-3-fluoro-6-formylbenzonitrile is sourced from PubChem (CID 131291335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).