4,4-difluoro-1-[5-(fluoromethyl)-6-methyl-3-pyridinyl]-3,3-dimethylisoquinoline

C18H17F3N2 — CID 138687855

IUPAC4,4-difluoro-1-[5-(fluoromethyl)-6-methyl-3-pyridinyl]-3,3-dimethylisoquinoline
SMILESCc1ncc(C2=NC(C)(C)C(F)(F)c3ccccc32)cc1CF
InChIInChI=1S/C18H17F3N2/c1-11-12(9-19)8-13(10-22-11)16-14-6-4-5-7-15(14)18(20,21)17(2,3)23-16/h4-8,10H,9H2,1-3H3
InChIKeyXDRJCJKSNKAWAV-UHFFFAOYSA-N
MW318.34 g/mol
LogP4.58
Rot. Bonds2

About 4,4-difluoro-1-[5-(fluoromethyl)-6-methyl-3-pyridinyl]-3,3-dimethylisoquinoline

4,4-difluoro-1-[5-(fluoromethyl)-6-methyl-3-pyridinyl]-3,3-dimethylisoquinoline (PubChem CID 138687855) has the molecular formula C18H17F3N2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 4,4-difluoro-1-[5-(fluoromethyl)-6-methyl-3-pyridinyl]-3,3-dimethylisoquinoline.

Molecular Properties

Compound Name4,4-difluoro-1-[5-(fluoromethyl)-6-methyl-3-pyridinyl]-3,3-dimethylisoquinoline
PubChem CID138687855
Molecular FormulaC18H17F3N2
Molecular Weight318.34 g/mol
Exact Mass318.13
IUPAC Name4,4-difluoro-1-[5-(fluoromethyl)-6-methyl-3-pyridinyl]-3,3-dimethylisoquinoline
SMILESCc1ncc(C2=NC(C)(C)C(F)(F)c3ccccc32)cc1CF
InChIInChI=1S/C18H17F3N2/c1-11-12(9-19)8-13(10-22-11)16-14-6-4-5-7-15(14)18(20,21)17(2,3)23-16/h4-8,10H,9H2,1-3H3
InChIKeyXDRJCJKSNKAWAV-UHFFFAOYSA-N
XLogP4.58
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-[5-(fluoromethyl)-6-methyl-3-pyridinyl]-3,3-dimethylisoquinoline?
The IUPAC name of 4,4-difluoro-1-[5-(fluoromethyl)-6-methyl-3-pyridinyl]-3,3-dimethylisoquinoline (CID 138687855) is 4,4-difluoro-1-[5-(fluoromethyl)-6-methyl-3-pyridinyl]-3,3-dimethylisoquinoline.
What is the SMILES notation for 4,4-difluoro-1-[5-(fluoromethyl)-6-methyl-3-pyridinyl]-3,3-dimethylisoquinoline?
The canonical SMILES for 4,4-difluoro-1-[5-(fluoromethyl)-6-methyl-3-pyridinyl]-3,3-dimethylisoquinoline is Cc1ncc(C2=NC(C)(C)C(F)(F)c3ccccc32)cc1CF.
What is the InChIKey of 4,4-difluoro-1-[5-(fluoromethyl)-6-methyl-3-pyridinyl]-3,3-dimethylisoquinoline?
The InChIKey is XDRJCJKSNKAWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2/c1-11-12(9-19)8-13(10-22-11)16-14-6-4-5-7-15(14)18(20,21)17(2,3)23-16/h4-8,10H,9H2,1-3H3.
What are the key properties of 4,4-difluoro-1-[5-(fluoromethyl)-6-methyl-3-pyridinyl]-3,3-dimethylisoquinoline?
4,4-difluoro-1-[5-(fluoromethyl)-6-methyl-3-pyridinyl]-3,3-dimethylisoquinoline has a molecular weight of 318.34 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-[5-(fluoromethyl)-6-methyl-3-pyridinyl]-3,3-dimethylisoquinoline is sourced from PubChem (CID 138687855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).