4,6-dichloro-2-(difluoromethyl)quinoline-3-carbonitrile;4,6-dichloro-8-(difluoromethyl)quinoline-3-carbonitrile

C22H8Cl4F4N4 — CID 157465150

IUPAC4,6-dichloro-2-(difluoromethyl)quinoline-3-carbonitrile;4,6-dichloro-8-(difluoromethyl)quinoline-3-carbonitrile
SMILESN#Cc1c(C(F)F)nc2ccc(Cl)cc2c1Cl.N#Cc1cnc2c(C(F)F)cc(Cl)cc2c1Cl
InChIInChI=1S/2C11H4Cl2F2N2/c12-6-1-7-9(13)5(3-16)4-17-10(7)8(2-6)11(14)15;12-5-1-2-8-6(3-5)9(13)7(4-16)10(17-8)11(14)15/h1-2,4,11H;1-3,11H
InChIKeyBUJPQWOOGIJHFQ-UHFFFAOYSA-N
MW546.14 g/mol
LogP8.70
Rot. Bonds2

About 4,6-dichloro-2-(difluoromethyl)quinoline-3-carbonitrile;4,6-dichloro-8-(difluoromethyl)quinoline-3-carbonitrile

4,6-dichloro-2-(difluoromethyl)quinoline-3-carbonitrile;4,6-dichloro-8-(difluoromethyl)quinoline-3-carbonitrile (PubChem CID 157465150) has the molecular formula C22H8Cl4F4N4 and a molecular weight of 546.14 g/mol. Its IUPAC name is 4,6-dichloro-2-(difluoromethyl)quinoline-3-carbonitrile;4,6-dichloro-8-(difluoromethyl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4,6-dichloro-2-(difluoromethyl)quinoline-3-carbonitrile;4,6-dichloro-8-(difluoromethyl)quinoline-3-carbonitrile
PubChem CID157465150
Molecular FormulaC22H8Cl4F4N4
Molecular Weight546.14 g/mol
Exact Mass543.94
IUPAC Name4,6-dichloro-2-(difluoromethyl)quinoline-3-carbonitrile;4,6-dichloro-8-(difluoromethyl)quinoline-3-carbonitrile
SMILESN#Cc1c(C(F)F)nc2ccc(Cl)cc2c1Cl.N#Cc1cnc2c(C(F)F)cc(Cl)cc2c1Cl
InChIInChI=1S/2C11H4Cl2F2N2/c12-6-1-7-9(13)5(3-16)4-17-10(7)8(2-6)11(14)15;12-5-1-2-8-6(3-5)9(13)7(4-16)10(17-8)11(14)15/h1-2,4,11H;1-3,11H
InChIKeyBUJPQWOOGIJHFQ-UHFFFAOYSA-N
XLogP8.70
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.14
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-(difluoromethyl)quinoline-3-carbonitrile;4,6-dichloro-8-(difluoromethyl)quinoline-3-carbonitrile?
The IUPAC name of 4,6-dichloro-2-(difluoromethyl)quinoline-3-carbonitrile;4,6-dichloro-8-(difluoromethyl)quinoline-3-carbonitrile (CID 157465150) is 4,6-dichloro-2-(difluoromethyl)quinoline-3-carbonitrile;4,6-dichloro-8-(difluoromethyl)quinoline-3-carbonitrile.
What is the SMILES notation for 4,6-dichloro-2-(difluoromethyl)quinoline-3-carbonitrile;4,6-dichloro-8-(difluoromethyl)quinoline-3-carbonitrile?
The canonical SMILES for 4,6-dichloro-2-(difluoromethyl)quinoline-3-carbonitrile;4,6-dichloro-8-(difluoromethyl)quinoline-3-carbonitrile is N#Cc1c(C(F)F)nc2ccc(Cl)cc2c1Cl.N#Cc1cnc2c(C(F)F)cc(Cl)cc2c1Cl.
What is the InChIKey of 4,6-dichloro-2-(difluoromethyl)quinoline-3-carbonitrile;4,6-dichloro-8-(difluoromethyl)quinoline-3-carbonitrile?
The InChIKey is BUJPQWOOGIJHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H4Cl2F2N2/c12-6-1-7-9(13)5(3-16)4-17-10(7)8(2-6)11(14)15;12-5-1-2-8-6(3-5)9(13)7(4-16)10(17-8)11(14)15/h1-2,4,11H;1-3,11H.
What are the key properties of 4,6-dichloro-2-(difluoromethyl)quinoline-3-carbonitrile;4,6-dichloro-8-(difluoromethyl)quinoline-3-carbonitrile?
4,6-dichloro-2-(difluoromethyl)quinoline-3-carbonitrile;4,6-dichloro-8-(difluoromethyl)quinoline-3-carbonitrile has a molecular weight of 546.14 g/mol, XLogP of 8.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-(difluoromethyl)quinoline-3-carbonitrile;4,6-dichloro-8-(difluoromethyl)quinoline-3-carbonitrile is sourced from PubChem (CID 157465150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).