5-bromo-2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline

C11H12BrF2N — CID 138982389

IUPAC5-bromo-2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline
SMILESFC(F)CN1CCc2c(Br)cccc2C1
InChIInChI=1S/C11H12BrF2N/c12-10-3-1-2-8-6-15(7-11(13)14)5-4-9(8)10/h1-3,11H,4-7H2
InChIKeyQYTPBHBQRDBJRN-UHFFFAOYSA-N
MW276.12 g/mol
LogP3.07
Rot. Bonds2

About 5-bromo-2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline

5-bromo-2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 138982389) has the molecular formula C11H12BrF2N and a molecular weight of 276.12 g/mol. Its IUPAC name is 5-bromo-2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name5-bromo-2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID138982389
Molecular FormulaC11H12BrF2N
Molecular Weight276.12 g/mol
Exact Mass275.01
IUPAC Name5-bromo-2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline
SMILESFC(F)CN1CCc2c(Br)cccc2C1
InChIInChI=1S/C11H12BrF2N/c12-10-3-1-2-8-6-15(7-11(13)14)5-4-9(8)10/h1-3,11H,4-7H2
InChIKeyQYTPBHBQRDBJRN-UHFFFAOYSA-N
XLogP3.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 5-bromo-2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline (CID 138982389) is 5-bromo-2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 5-bromo-2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 5-bromo-2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline is FC(F)CN1CCc2c(Br)cccc2C1.
What is the InChIKey of 5-bromo-2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is QYTPBHBQRDBJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF2N/c12-10-3-1-2-8-6-15(7-11(13)14)5-4-9(8)10/h1-3,11H,4-7H2.
What are the key properties of 5-bromo-2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline?
5-bromo-2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 276.12 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 138982389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).