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

C18H17F3N2O — CID 151180973

IUPAC4,4-difluoro-1-[6-(fluoromethyl)-5-methoxy-3-pyridinyl]-3,3-dimethylisoquinoline
SMILESCOc1cc(C2=NC(C)(C)C(F)(F)c3ccccc32)cnc1CF
InChIInChI=1S/C18H17F3N2O/c1-17(2)18(20,21)13-7-5-4-6-12(13)16(23-17)11-8-15(24-3)14(9-19)22-10-11/h4-8,10H,9H2,1-3H3
InChIKeyNEHADOKNIZLJIG-UHFFFAOYSA-N
MW334.34 g/mol
LogP4.28
Rot. Bonds3

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

4,4-difluoro-1-[6-(fluoromethyl)-5-methoxy-3-pyridinyl]-3,3-dimethylisoquinoline (PubChem CID 151180973) has the molecular formula C18H17F3N2O and a molecular weight of 334.34 g/mol. Its IUPAC name is 4,4-difluoro-1-[6-(fluoromethyl)-5-methoxy-3-pyridinyl]-3,3-dimethylisoquinoline.

Molecular Properties

Compound Name4,4-difluoro-1-[6-(fluoromethyl)-5-methoxy-3-pyridinyl]-3,3-dimethylisoquinoline
PubChem CID151180973
Molecular FormulaC18H17F3N2O
Molecular Weight334.34 g/mol
Exact Mass334.13
IUPAC Name4,4-difluoro-1-[6-(fluoromethyl)-5-methoxy-3-pyridinyl]-3,3-dimethylisoquinoline
SMILESCOc1cc(C2=NC(C)(C)C(F)(F)c3ccccc32)cnc1CF
InChIInChI=1S/C18H17F3N2O/c1-17(2)18(20,21)13-7-5-4-6-12(13)16(23-17)11-8-15(24-3)14(9-19)22-10-11/h4-8,10H,9H2,1-3H3
InChIKeyNEHADOKNIZLJIG-UHFFFAOYSA-N
XLogP4.28
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-4,4-difluoro-3,3-dimethylisoquinoline
CID 135240101
1-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-4-fluoro-3,3,4-trimethylisoquinoline
CID 170389002
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
1-(4-methoxyquinolin-2-yl)-3,3,4,4-tetramethylisoquinoline
CID 135152438
5-fluoro-1-(7-methoxypyrrolo[1,2-b]pyridazin-3-yl)-3,3,4,4-tetramethylisoquinoline
CID 118302977
5-fluoro-1-(6-fluoroquinolin-3-yl)-3,3,4,4-tetramethylisoquinoline
CID 23160881
5-fluoro-3,3,4,4-tetramethyl-1-(8-methylquinolin-3-yl)isoquinoline
CID 23160741
5-(2-methoxyphenyl)-3-(trifluoromethyl)pyridin-2-amine
CID 139370325
[3,5-bis[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methanol
CID 134623328
4-methoxy-5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyridine
CID 134628438
1-(1-fluorocyclopropyl)-2-methoxybenzene
CID 22940038

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-[6-(fluoromethyl)-5-methoxy-3-pyridinyl]-3,3-dimethylisoquinoline?
The IUPAC name of 4,4-difluoro-1-[6-(fluoromethyl)-5-methoxy-3-pyridinyl]-3,3-dimethylisoquinoline (CID 151180973) is 4,4-difluoro-1-[6-(fluoromethyl)-5-methoxy-3-pyridinyl]-3,3-dimethylisoquinoline.
What is the SMILES notation for 4,4-difluoro-1-[6-(fluoromethyl)-5-methoxy-3-pyridinyl]-3,3-dimethylisoquinoline?
The canonical SMILES for 4,4-difluoro-1-[6-(fluoromethyl)-5-methoxy-3-pyridinyl]-3,3-dimethylisoquinoline is COc1cc(C2=NC(C)(C)C(F)(F)c3ccccc32)cnc1CF.
What is the InChIKey of 4,4-difluoro-1-[6-(fluoromethyl)-5-methoxy-3-pyridinyl]-3,3-dimethylisoquinoline?
The InChIKey is NEHADOKNIZLJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O/c1-17(2)18(20,21)13-7-5-4-6-12(13)16(23-17)11-8-15(24-3)14(9-19)22-10-11/h4-8,10H,9H2,1-3H3.
What are the key properties of 4,4-difluoro-1-[6-(fluoromethyl)-5-methoxy-3-pyridinyl]-3,3-dimethylisoquinoline?
4,4-difluoro-1-[6-(fluoromethyl)-5-methoxy-3-pyridinyl]-3,3-dimethylisoquinoline has a molecular weight of 334.34 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-[6-(fluoromethyl)-5-methoxy-3-pyridinyl]-3,3-dimethylisoquinoline is sourced from PubChem (CID 151180973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).