6-bromo-8-chloro-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinoline

C12H14BrClFN — CID 170697627

IUPAC6-bromo-8-chloro-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinoline
SMILESFCCCN1CCc2cc(Br)cc(Cl)c2C1
InChIInChI=1S/C12H14BrClFN/c13-10-6-9-2-5-16(4-1-3-15)8-11(9)12(14)7-10/h6-7H,1-5,8H2
InChIKeyMLIXTZLJQLITNU-UHFFFAOYSA-N
MW306.61 g/mol
LogP3.82
Rot. Bonds3

About 6-bromo-8-chloro-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinoline

6-bromo-8-chloro-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 170697627) has the molecular formula C12H14BrClFN and a molecular weight of 306.61 g/mol. Its IUPAC name is 6-bromo-8-chloro-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-bromo-8-chloro-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinoline
PubChem CID170697627
Molecular FormulaC12H14BrClFN
Molecular Weight306.61 g/mol
Exact Mass305.00
IUPAC Name6-bromo-8-chloro-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinoline
SMILESFCCCN1CCc2cc(Br)cc(Cl)c2C1
InChIInChI=1S/C12H14BrClFN/c13-10-6-9-2-5-16(4-1-3-15)8-11(9)12(14)7-10/h6-7H,1-5,8H2
InChIKeyMLIXTZLJQLITNU-UHFFFAOYSA-N
XLogP3.82
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.61
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7-Bromo-8-chloro-1,2,3,4-tetrahydroisoquinoline
CID 21393859
6-Bromo-7-chloro-1,2,3,4-tetrahydroisoquinoline
CID 84705811
6-Bromo-8-chloro-1,2,3,4-tetrahydroisoquinoline
CID 116488624
7-Bromo-5-chloro-1,2,3,4-tetrahydroisoquinoline
CID 83900075
7-Bromo-5-chloro-1,2,3,4-tetrahydroisoquinoline hydrochloride
CID 137964647
6-Bromo-5-chloro-8-fluoro-1,2,3,4-tetrahydroisoquinoline hydrochloride
CID 155822550
1-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 130119745
6-bromo-8-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 139382845
6-Bromo-4-chloro-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole
CID 150171538
1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoro-ethanone
CID 162377449
5-bromo-7-chloro-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
CID 169742293
1-(6-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 172355239

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-chloro-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-bromo-8-chloro-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinoline (CID 170697627) is 6-bromo-8-chloro-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-bromo-8-chloro-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-bromo-8-chloro-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinoline is FCCCN1CCc2cc(Br)cc(Cl)c2C1.
What is the InChIKey of 6-bromo-8-chloro-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is MLIXTZLJQLITNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFN/c13-10-6-9-2-5-16(4-1-3-15)8-11(9)12(14)7-10/h6-7H,1-5,8H2.
What are the key properties of 6-bromo-8-chloro-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinoline?
6-bromo-8-chloro-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 306.61 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-chloro-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 170697627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).