4-(difluoromethoxy)-3-(3-oxopropyl)benzonitrile

C11H9F2NO2 — CID 118823117

IUPAC4-(difluoromethoxy)-3-(3-oxopropyl)benzonitrile
SMILESN#Cc1ccc(OC(F)F)c(CCC=O)c1
InChIInChI=1S/C11H9F2NO2/c12-11(13)16-10-4-3-8(7-14)6-9(10)2-1-5-15/h3-6,11H,1-2H2
InChIKeyWRVSJDNBENEOBP-UHFFFAOYSA-N
MW225.19 g/mol
LogP2.29
Rot. Bonds5

About 4-(difluoromethoxy)-3-(3-oxopropyl)benzonitrile

4-(difluoromethoxy)-3-(3-oxopropyl)benzonitrile (PubChem CID 118823117) has the molecular formula C11H9F2NO2 and a molecular weight of 225.19 g/mol. Its IUPAC name is 4-(difluoromethoxy)-3-(3-oxopropyl)benzonitrile.

Molecular Properties

Compound Name4-(difluoromethoxy)-3-(3-oxopropyl)benzonitrile
PubChem CID118823117
Molecular FormulaC11H9F2NO2
Molecular Weight225.19 g/mol
Exact Mass225.06
IUPAC Name4-(difluoromethoxy)-3-(3-oxopropyl)benzonitrile
SMILESN#Cc1ccc(OC(F)F)c(CCC=O)c1
InChIInChI=1S/C11H9F2NO2/c12-11(13)16-10-4-3-8(7-14)6-9(10)2-1-5-15/h3-6,11H,1-2H2
InChIKeyWRVSJDNBENEOBP-UHFFFAOYSA-N
XLogP2.29
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 52.29
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

3-[2-(difluoromethoxy)-5-methylphenyl]propanal
CID 118848434
3-[2-(difluoromethoxy)-4-hydroxyphenyl]propanal
CID 134621127
4-(difluoromethoxy)-3-(trifluoromethyl)benzonitrile
CID 115467817
3-(difluoromethoxy)-4-(trifluoromethoxy)benzonitrile
CID 121228509
3-[2-(difluoromethoxy)-5-fluorophenyl]propanenitrile
CID 118848555
3-[2-bromo-3-(difluoromethoxy)phenyl]propanal
CID 134621335
3-[5-chloro-2-(difluoromethoxy)-4-methoxyphenyl]propanal
CID 174901017
3-[4-(difluoromethoxy)-2-fluorophenyl]propanal
CID 134621994
3-[3-(difluoromethoxy)-4-fluorophenyl]propanal
CID 75406618
methyl 3-(difluoromethoxy)-4-(3-oxopropyl)benzoate
CID 134649793
2-[2-[5-bromo-2-(difluoromethoxy)phenyl]ethyl]benzene-1,3-dicarbonitrile
CID 59715231
2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetic acid
CID 171022441

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-3-(3-oxopropyl)benzonitrile?
The IUPAC name of 4-(difluoromethoxy)-3-(3-oxopropyl)benzonitrile (CID 118823117) is 4-(difluoromethoxy)-3-(3-oxopropyl)benzonitrile.
What is the SMILES notation for 4-(difluoromethoxy)-3-(3-oxopropyl)benzonitrile?
The canonical SMILES for 4-(difluoromethoxy)-3-(3-oxopropyl)benzonitrile is N#Cc1ccc(OC(F)F)c(CCC=O)c1.
What is the InChIKey of 4-(difluoromethoxy)-3-(3-oxopropyl)benzonitrile?
The InChIKey is WRVSJDNBENEOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO2/c12-11(13)16-10-4-3-8(7-14)6-9(10)2-1-5-15/h3-6,11H,1-2H2.
What are the key properties of 4-(difluoromethoxy)-3-(3-oxopropyl)benzonitrile?
4-(difluoromethoxy)-3-(3-oxopropyl)benzonitrile has a molecular weight of 225.19 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-3-(3-oxopropyl)benzonitrile is sourced from PubChem (CID 118823117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).