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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Related Compounds

1-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-4,4-difluoro-3,3-dimethylisoquinoline
CID 135240101
4,4-difluoro-1-[6-(fluoromethyl)-5-methoxy-3-pyridinyl]-3,3-dimethylisoquinoline
CID 151180973
1-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-4-fluoro-3,3,4-trimethylisoquinoline
CID 170389002
4,4-difluoro-3,3-dimethyl-1-(4-methylsulfonylquinolin-6-yl)isoquinoline
CID 135152725
6-(4,4-difluoro-3,3-dimethylisoquinolin-1-yl)chromen-4-one
CID 135152901
1-(7,8-dichloroimidazo[1,2-a]pyridin-3-yl)-4,4-difluoro-3,3-dimethylisoquinoline
CID 135306237
4,4-dibromo-3-(chloromethyl)-3-methyl-1-quinolin-3-ylisoquinoline
CID 90308975
5-fluoro-3,3,4,4-tetramethyl-1-(8-methylquinolin-3-yl)isoquinoline
CID 23160741
5-fluoro-1-(6-fluoroquinolin-3-yl)-3,3,4,4-tetramethylisoquinoline
CID 23160881
2-tert-butyl-4-(5,6-dimethyl-3-pyridinyl)-2,8-dimethyl-1,3-benzoxazine
CID 171522807
9b-methyl-5-phenyl-3a-(2,2,2-trifluoroethyl)-1,3-dihydrothieno[3,4-c]isoquinoline
CID 175399541
4-(5,6-dimethyl-3-pyridinyl)spiro[1,3-benzoxazine-2,3'-oxetane]
CID 171522755

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).