5-bromo-2-[2-(difluoromethylsulfonyl)phenyl]-3,4-dihydro-1H-isoquinoline

C16H14BrF2NO2S — CID 133300465

IUPAC5-bromo-2-[2-(difluoromethylsulfonyl)phenyl]-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(c1ccccc1N1CCc2c(Br)cccc2C1)C(F)F
InChIInChI=1S/C16H14BrF2NO2S/c17-13-5-3-4-11-10-20(9-8-12(11)13)14-6-1-2-7-15(14)23(21,22)16(18)19/h1-7,16H,8-10H2
InChIKeyKBVXHIQOBQRVCZ-UHFFFAOYSA-N
MW402.26 g/mol
LogP4.01
Rot. Bonds3

About 5-bromo-2-[2-(difluoromethylsulfonyl)phenyl]-3,4-dihydro-1H-isoquinoline

5-bromo-2-[2-(difluoromethylsulfonyl)phenyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 133300465) has the molecular formula C16H14BrF2NO2S and a molecular weight of 402.26 g/mol. Its IUPAC name is 5-bromo-2-[2-(difluoromethylsulfonyl)phenyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name5-bromo-2-[2-(difluoromethylsulfonyl)phenyl]-3,4-dihydro-1H-isoquinoline
PubChem CID133300465
Molecular FormulaC16H14BrF2NO2S
Molecular Weight402.26 g/mol
Exact Mass400.99
IUPAC Name5-bromo-2-[2-(difluoromethylsulfonyl)phenyl]-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(c1ccccc1N1CCc2c(Br)cccc2C1)C(F)F
InChIInChI=1S/C16H14BrF2NO2S/c17-13-5-3-4-11-10-20(9-8-12(11)13)14-6-1-2-7-15(14)23(21,22)16(18)19/h1-7,16H,8-10H2
InChIKeyKBVXHIQOBQRVCZ-UHFFFAOYSA-N
XLogP4.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.26
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(difluoromethylsulfonyl)phenyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 5-bromo-2-[2-(difluoromethylsulfonyl)phenyl]-3,4-dihydro-1H-isoquinoline (CID 133300465) is 5-bromo-2-[2-(difluoromethylsulfonyl)phenyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 5-bromo-2-[2-(difluoromethylsulfonyl)phenyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 5-bromo-2-[2-(difluoromethylsulfonyl)phenyl]-3,4-dihydro-1H-isoquinoline is O=S(=O)(c1ccccc1N1CCc2c(Br)cccc2C1)C(F)F.
What is the InChIKey of 5-bromo-2-[2-(difluoromethylsulfonyl)phenyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is KBVXHIQOBQRVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF2NO2S/c17-13-5-3-4-11-10-20(9-8-12(11)13)14-6-1-2-7-15(14)23(21,22)16(18)19/h1-7,16H,8-10H2.
What are the key properties of 5-bromo-2-[2-(difluoromethylsulfonyl)phenyl]-3,4-dihydro-1H-isoquinoline?
5-bromo-2-[2-(difluoromethylsulfonyl)phenyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 402.26 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(difluoromethylsulfonyl)phenyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 133300465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).