8-[4-(1,1-difluoroethyl)phenoxy]quinoline-6-carbonitrile

C18H12F2N2O — CID 168904740

IUPAC8-[4-(1,1-difluoroethyl)phenoxy]quinoline-6-carbonitrile
SMILESCC(F)(F)c1ccc(Oc2cc(C#N)cc3cccnc23)cc1
InChIInChI=1S/C18H12F2N2O/c1-18(19,20)14-4-6-15(7-5-14)23-16-10-12(11-21)9-13-3-2-8-22-17(13)16/h2-10H,1H3
InChIKeyQKBARISEDNKJPZ-UHFFFAOYSA-N
MW310.30 g/mol
LogP5.01
Rot. Bonds3

About 8-[4-(1,1-difluoroethyl)phenoxy]quinoline-6-carbonitrile

8-[4-(1,1-difluoroethyl)phenoxy]quinoline-6-carbonitrile (PubChem CID 168904740) has the molecular formula C18H12F2N2O and a molecular weight of 310.30 g/mol. Its IUPAC name is 8-[4-(1,1-difluoroethyl)phenoxy]quinoline-6-carbonitrile.

Molecular Properties

Compound Name8-[4-(1,1-difluoroethyl)phenoxy]quinoline-6-carbonitrile
PubChem CID168904740
Molecular FormulaC18H12F2N2O
Molecular Weight310.30 g/mol
Exact Mass310.09
IUPAC Name8-[4-(1,1-difluoroethyl)phenoxy]quinoline-6-carbonitrile
SMILESCC(F)(F)c1ccc(Oc2cc(C#N)cc3cccnc23)cc1
InChIInChI=1S/C18H12F2N2O/c1-18(19,20)14-4-6-15(7-5-14)23-16-10-12(11-21)9-13-3-2-8-22-17(13)16/h2-10H,1H3
InChIKeyQKBARISEDNKJPZ-UHFFFAOYSA-N
XLogP5.01
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.30
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(1,1-difluoroethyl)phenoxy]quinoline-6-carbonitrile?
The IUPAC name of 8-[4-(1,1-difluoroethyl)phenoxy]quinoline-6-carbonitrile (CID 168904740) is 8-[4-(1,1-difluoroethyl)phenoxy]quinoline-6-carbonitrile.
What is the SMILES notation for 8-[4-(1,1-difluoroethyl)phenoxy]quinoline-6-carbonitrile?
The canonical SMILES for 8-[4-(1,1-difluoroethyl)phenoxy]quinoline-6-carbonitrile is CC(F)(F)c1ccc(Oc2cc(C#N)cc3cccnc23)cc1.
What is the InChIKey of 8-[4-(1,1-difluoroethyl)phenoxy]quinoline-6-carbonitrile?
The InChIKey is QKBARISEDNKJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N2O/c1-18(19,20)14-4-6-15(7-5-14)23-16-10-12(11-21)9-13-3-2-8-22-17(13)16/h2-10H,1H3.
What are the key properties of 8-[4-(1,1-difluoroethyl)phenoxy]quinoline-6-carbonitrile?
8-[4-(1,1-difluoroethyl)phenoxy]quinoline-6-carbonitrile has a molecular weight of 310.30 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(1,1-difluoroethyl)phenoxy]quinoline-6-carbonitrile is sourced from PubChem (CID 168904740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).