6-bromo-8-(2,2-difluoroethoxy)-2-methyl-3,4-dihydro-1H-isoquinoline

C12H14BrF2NO — CID 164873187

IUPAC6-bromo-8-(2,2-difluoroethoxy)-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1CCc2cc(Br)cc(OCC(F)F)c2C1
InChIInChI=1S/C12H14BrF2NO/c1-16-3-2-8-4-9(13)5-11(10(8)6-16)17-7-12(14)15/h4-5,12H,2-3,6-7H2,1H3
InChIKeyZFFPARWKFHDFAT-UHFFFAOYSA-N
MW306.15 g/mol
LogP3.08
Rot. Bonds3

About 6-bromo-8-(2,2-difluoroethoxy)-2-methyl-3,4-dihydro-1H-isoquinoline

6-bromo-8-(2,2-difluoroethoxy)-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 164873187) has the molecular formula C12H14BrF2NO and a molecular weight of 306.15 g/mol. Its IUPAC name is 6-bromo-8-(2,2-difluoroethoxy)-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-bromo-8-(2,2-difluoroethoxy)-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID164873187
Molecular FormulaC12H14BrF2NO
Molecular Weight306.15 g/mol
Exact Mass305.02
IUPAC Name6-bromo-8-(2,2-difluoroethoxy)-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1CCc2cc(Br)cc(OCC(F)F)c2C1
InChIInChI=1S/C12H14BrF2NO/c1-16-3-2-8-4-9(13)5-11(10(8)6-16)17-7-12(14)15/h4-5,12H,2-3,6-7H2,1H3
InChIKeyZFFPARWKFHDFAT-UHFFFAOYSA-N
XLogP3.08
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-(2,2-difluoroethoxy)-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-bromo-8-(2,2-difluoroethoxy)-2-methyl-3,4-dihydro-1H-isoquinoline (CID 164873187) is 6-bromo-8-(2,2-difluoroethoxy)-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-bromo-8-(2,2-difluoroethoxy)-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-bromo-8-(2,2-difluoroethoxy)-2-methyl-3,4-dihydro-1H-isoquinoline is CN1CCc2cc(Br)cc(OCC(F)F)c2C1.
What is the InChIKey of 6-bromo-8-(2,2-difluoroethoxy)-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is ZFFPARWKFHDFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO/c1-16-3-2-8-4-9(13)5-11(10(8)6-16)17-7-12(14)15/h4-5,12H,2-3,6-7H2,1H3.
What are the key properties of 6-bromo-8-(2,2-difluoroethoxy)-2-methyl-3,4-dihydro-1H-isoquinoline?
6-bromo-8-(2,2-difluoroethoxy)-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 306.15 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-(2,2-difluoroethoxy)-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 164873187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).