2-[2-(difluoromethylsulfonyl)phenyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline

C18H19F2NO3S — CID 133304233

IUPAC2-[2-(difluoromethylsulfonyl)phenyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline
SMILESCCOc1ccc2c(c1)CN(c1ccccc1S(=O)(=O)C(F)F)CC2
InChIInChI=1S/C18H19F2NO3S/c1-2-24-15-8-7-13-9-10-21(12-14(13)11-15)16-5-3-4-6-17(16)25(22,23)18(19)20/h3-8,11,18H,2,9-10,12H2,1H3
InChIKeyKPJHIVYYUWKKIQ-UHFFFAOYSA-N
MW367.42 g/mol
LogP3.64
Rot. Bonds5

About 2-[2-(difluoromethylsulfonyl)phenyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline

2-[2-(difluoromethylsulfonyl)phenyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 133304233) has the molecular formula C18H19F2NO3S and a molecular weight of 367.42 g/mol. Its IUPAC name is 2-[2-(difluoromethylsulfonyl)phenyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[2-(difluoromethylsulfonyl)phenyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID133304233
Molecular FormulaC18H19F2NO3S
Molecular Weight367.42 g/mol
Exact Mass367.11
IUPAC Name2-[2-(difluoromethylsulfonyl)phenyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline
SMILESCCOc1ccc2c(c1)CN(c1ccccc1S(=O)(=O)C(F)F)CC2
InChIInChI=1S/C18H19F2NO3S/c1-2-24-15-8-7-13-9-10-21(12-14(13)11-15)16-5-3-4-6-17(16)25(22,23)18(19)20/h3-8,11,18H,2,9-10,12H2,1H3
InChIKeyKPJHIVYYUWKKIQ-UHFFFAOYSA-N
XLogP3.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
CID 111106106
1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-propan-2-yloxypropan-2-ol
CID 110909734
propan-2-yl 2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxylate
CID 133469086
2-(3,6-dimethylpyrazin-2-yl)-7-ethoxy-3,4-dihydro-1H-isoquinoline
CID 133469063
6-ethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 3029133
1-[3-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-2-one
CID 111116480
2-chloro-1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 166403837
N-[3-(difluoromethoxy)phenyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86869916
2-[4-[2-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]ethanol
CID 61150558
4-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-ethylthieno[2,3-d]pyrimidine
CID 71882683
(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-ethylcyclobutyl)methanone
CID 167991950
2-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 82279784

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethylsulfonyl)phenyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[2-(difluoromethylsulfonyl)phenyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline (CID 133304233) is 2-[2-(difluoromethylsulfonyl)phenyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[2-(difluoromethylsulfonyl)phenyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[2-(difluoromethylsulfonyl)phenyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline is CCOc1ccc2c(c1)CN(c1ccccc1S(=O)(=O)C(F)F)CC2.
What is the InChIKey of 2-[2-(difluoromethylsulfonyl)phenyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is KPJHIVYYUWKKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO3S/c1-2-24-15-8-7-13-9-10-21(12-14(13)11-15)16-5-3-4-6-17(16)25(22,23)18(19)20/h3-8,11,18H,2,9-10,12H2,1H3.
What are the key properties of 2-[2-(difluoromethylsulfonyl)phenyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline?
2-[2-(difluoromethylsulfonyl)phenyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 367.42 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethylsulfonyl)phenyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 133304233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).