1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone

C11H9BrF3NO — CID 18414274

IUPAC1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2c(Br)cccc2C1)C(F)(F)F
InChIInChI=1S/C11H9BrF3NO/c12-9-3-1-2-7-6-16(5-4-8(7)9)10(17)11(13,14)15/h1-3H,4-6H2
InChIKeyYCUBYMZVELORFT-UHFFFAOYSA-N
MW308.10 g/mol
LogP2.90
Rot. Bonds

About 1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone

1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone (PubChem CID 18414274) has the molecular formula C11H9BrF3NO and a molecular weight of 308.10 g/mol. Its IUPAC name is 1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
PubChem CID18414274
Molecular FormulaC11H9BrF3NO
Molecular Weight308.10 g/mol
Exact Mass306.98
IUPAC Name1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2c(Br)cccc2C1)C(F)(F)F
InChIInChI=1S/C11H9BrF3NO/c12-9-3-1-2-7-6-16(5-4-8(7)9)10(17)11(13,14)15/h1-3H,4-6H2
InChIKeyYCUBYMZVELORFT-UHFFFAOYSA-N
XLogP2.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.10
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(Trifluoroacetyl)-1,2,3,4-tetrahydroisoquinoline
CID 615216
US10662159, Example 17
CID 138619080
US10662159, Example 40
CID 138619108
US10662159, Example 16
CID 138619155
US10662159, Example 4
CID 138619167
US10662159, Example 18
CID 138619191
Tert-butyl 8-bromo-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 59463272
5-Bromo-2-methyl-1,2,3,4-tetrahydroisoquinoline
CID 14528785
US10662159, Example 5
CID 138619212
1-(7-Bromo-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
CID 16750376
tert-Butyl 5-bromo-1-methyl-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 121278953
Tert-butyl 5-bromo-7-fluoro-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 139026746

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone (CID 18414274) is 1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone is O=C(N1CCc2c(Br)cccc2C1)C(F)(F)F.
What is the InChIKey of 1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is YCUBYMZVELORFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3NO/c12-9-3-1-2-7-6-16(5-4-8(7)9)10(17)11(13,14)15/h1-3H,4-6H2.
What are the key properties of 1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 308.10 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 18414274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).