1-[2-(3,4-difluorophenyl)ethyl]-4-oxoquinoline-3-carbonitrile

C18H12F2N2O — CID 99838930

IUPAC1-[2-(3,4-difluorophenyl)ethyl]-4-oxoquinoline-3-carbonitrile
SMILESN#Cc1cn(CCc2ccc(F)c(F)c2)c2ccccc2c1=O
InChIInChI=1S/C18H12F2N2O/c19-15-6-5-12(9-16(15)20)7-8-22-11-13(10-21)18(23)14-3-1-2-4-17(14)22/h1-6,9,11H,7-8H2
InChIKeyNBZJYVCIBYTPLI-UHFFFAOYSA-N
MW310.30 g/mol
LogP3.39
Rot. Bonds3

About 1-[2-(3,4-difluorophenyl)ethyl]-4-oxoquinoline-3-carbonitrile

1-[2-(3,4-difluorophenyl)ethyl]-4-oxoquinoline-3-carbonitrile (PubChem CID 99838930) has the molecular formula C18H12F2N2O and a molecular weight of 310.30 g/mol. Its IUPAC name is 1-[2-(3,4-difluorophenyl)ethyl]-4-oxoquinoline-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(3,4-difluorophenyl)ethyl]-4-oxoquinoline-3-carbonitrile
PubChem CID99838930
Molecular FormulaC18H12F2N2O
Molecular Weight310.30 g/mol
Exact Mass310.09
IUPAC Name1-[2-(3,4-difluorophenyl)ethyl]-4-oxoquinoline-3-carbonitrile
SMILESN#Cc1cn(CCc2ccc(F)c(F)c2)c2ccccc2c1=O
InChIInChI=1S/C18H12F2N2O/c19-15-6-5-12(9-16(15)20)7-8-22-11-13(10-21)18(23)14-3-1-2-4-17(14)22/h1-6,9,11H,7-8H2
InChIKeyNBZJYVCIBYTPLI-UHFFFAOYSA-N
XLogP3.39
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-difluorophenyl)ethyl]-4-oxoquinoline-3-carbonitrile?
The IUPAC name of 1-[2-(3,4-difluorophenyl)ethyl]-4-oxoquinoline-3-carbonitrile (CID 99838930) is 1-[2-(3,4-difluorophenyl)ethyl]-4-oxoquinoline-3-carbonitrile.
What is the SMILES notation for 1-[2-(3,4-difluorophenyl)ethyl]-4-oxoquinoline-3-carbonitrile?
The canonical SMILES for 1-[2-(3,4-difluorophenyl)ethyl]-4-oxoquinoline-3-carbonitrile is N#Cc1cn(CCc2ccc(F)c(F)c2)c2ccccc2c1=O.
What is the InChIKey of 1-[2-(3,4-difluorophenyl)ethyl]-4-oxoquinoline-3-carbonitrile?
The InChIKey is NBZJYVCIBYTPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N2O/c19-15-6-5-12(9-16(15)20)7-8-22-11-13(10-21)18(23)14-3-1-2-4-17(14)22/h1-6,9,11H,7-8H2.
What are the key properties of 1-[2-(3,4-difluorophenyl)ethyl]-4-oxoquinoline-3-carbonitrile?
1-[2-(3,4-difluorophenyl)ethyl]-4-oxoquinoline-3-carbonitrile has a molecular weight of 310.30 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-difluorophenyl)ethyl]-4-oxoquinoline-3-carbonitrile is sourced from PubChem (CID 99838930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).