4,4-difluoro-3,3-dimethyl-1-quinolin-3-ylisoquinoline

C20H16F2N2 — CID 23160856

IUPAC4,4-difluoro-3,3-dimethyl-1-quinolin-3-ylisoquinoline
SMILESCC1(C)N=C(c2cnc3ccccc3c2)c2ccccc2C1(F)F
InChIInChI=1S/C20H16F2N2/c1-19(2)20(21,22)16-9-5-4-8-15(16)18(24-19)14-11-13-7-3-6-10-17(13)23-12-14/h3-12H,1-2H3
InChIKeySWTPIYGGSMJRTB-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.96
Rot. Bonds1

About 4,4-difluoro-3,3-dimethyl-1-quinolin-3-ylisoquinoline

4,4-difluoro-3,3-dimethyl-1-quinolin-3-ylisoquinoline (PubChem CID 23160856) has the molecular formula C20H16F2N2 and a molecular weight of 322.36 g/mol. Its IUPAC name is 4,4-difluoro-3,3-dimethyl-1-quinolin-3-ylisoquinoline.

Molecular Properties

Compound Name4,4-difluoro-3,3-dimethyl-1-quinolin-3-ylisoquinoline
PubChem CID23160856
Molecular FormulaC20H16F2N2
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name4,4-difluoro-3,3-dimethyl-1-quinolin-3-ylisoquinoline
SMILESCC1(C)N=C(c2cnc3ccccc3c2)c2ccccc2C1(F)F
InChIInChI=1S/C20H16F2N2/c1-19(2)20(21,22)16-9-5-4-8-15(16)18(24-19)14-11-13-7-3-6-10-17(13)23-12-14/h3-12H,1-2H3
InChIKeySWTPIYGGSMJRTB-UHFFFAOYSA-N
XLogP4.96
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3,3-dimethyl-1-quinolin-3-ylisoquinoline?
The IUPAC name of 4,4-difluoro-3,3-dimethyl-1-quinolin-3-ylisoquinoline (CID 23160856) is 4,4-difluoro-3,3-dimethyl-1-quinolin-3-ylisoquinoline.
What is the SMILES notation for 4,4-difluoro-3,3-dimethyl-1-quinolin-3-ylisoquinoline?
The canonical SMILES for 4,4-difluoro-3,3-dimethyl-1-quinolin-3-ylisoquinoline is CC1(C)N=C(c2cnc3ccccc3c2)c2ccccc2C1(F)F.
What is the InChIKey of 4,4-difluoro-3,3-dimethyl-1-quinolin-3-ylisoquinoline?
The InChIKey is SWTPIYGGSMJRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2/c1-19(2)20(21,22)16-9-5-4-8-15(16)18(24-19)14-11-13-7-3-6-10-17(13)23-12-14/h3-12H,1-2H3.
What are the key properties of 4,4-difluoro-3,3-dimethyl-1-quinolin-3-ylisoquinoline?
4,4-difluoro-3,3-dimethyl-1-quinolin-3-ylisoquinoline has a molecular weight of 322.36 g/mol, XLogP of 4.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3,3-dimethyl-1-quinolin-3-ylisoquinoline is sourced from PubChem (CID 23160856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).