3-(2,2-difluoroethoxy)-1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

C15H18F3NO2 — CID 99859304

IUPAC3-(2,2-difluoroethoxy)-1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESC[C@@H]1c2c(F)cccc2CCN1C(=O)CCOCC(F)F
InChIInChI=1S/C15H18F3NO2/c1-10-15-11(3-2-4-12(15)16)5-7-19(10)14(20)6-8-21-9-13(17)18/h2-4,10,13H,5-9H2,1H3/t10-/m1/s1
InChIKeyCJMJJPFZXVPYHE-SNVBAGLBSA-N
MW301.31 g/mol
LogP2.94
Rot. Bonds5

About 3-(2,2-difluoroethoxy)-1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

3-(2,2-difluoroethoxy)-1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (PubChem CID 99859304) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
PubChem CID99859304
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name3-(2,2-difluoroethoxy)-1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESC[C@@H]1c2c(F)cccc2CCN1C(=O)CCOCC(F)F
InChIInChI=1S/C15H18F3NO2/c1-10-15-11(3-2-4-12(15)16)5-7-19(10)14(20)6-8-21-9-13(17)18/h2-4,10,13H,5-9H2,1H3/t10-/m1/s1
InChIKeyCJMJJPFZXVPYHE-SNVBAGLBSA-N
XLogP2.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(2,2-difluoroethoxy)-1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one with MolForge

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Related Compounds

2-(Trifluoroacetyl)-1,2,3,4-tetrahydroisoquinoline
CID 615216
2,2,2-Trifluoro-1-(1-methylene-3,4-dihydroisoquinolin-2(1h)-yl)ethanone
CID 58899968
US10662159, Example 6
CID 138619097
US10662159, Example 7
CID 138619162
US10662159, Example 13
CID 138619185
2-(4-Fluorophenyl)-1-(3-methoxypropanoyl)piperidine
CID 70707579
3-ethoxy-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]propanamide
CID 70756048
2,2,2-Trifluoro-1-(4-methylidene-1,3-dihydroisoquinolin-2-yl)ethanone
CID 56964848
2-(2,2-Dimethylpropanoyl)-1,2,3,4-tetrahydroisoquinoline
CID 5197459
1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 97007337
2,2,2-trifluoro-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 176027316
1-(4-ethenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 15187749

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (CID 99859304) is 3-(2,2-difluoroethoxy)-1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is C[C@@H]1c2c(F)cccc2CCN1C(=O)CCOCC(F)F.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The InChIKey is CJMJJPFZXVPYHE-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-10-15-11(3-2-4-12(15)16)5-7-19(10)14(20)6-8-21-9-13(17)18/h2-4,10,13H,5-9H2,1H3/t10-/m1/s1.
What are the key properties of 3-(2,2-difluoroethoxy)-1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
3-(2,2-difluoroethoxy)-1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one has a molecular weight of 301.31 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is sourced from PubChem (CID 99859304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).