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

C11H11BrF3N — CID 138982108

IUPAC5-bromo-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
SMILESFC(F)(F)CN1CCc2c(Br)cccc2C1
InChIInChI=1S/C11H11BrF3N/c12-10-3-1-2-8-6-16(5-4-9(8)10)7-11(13,14)15/h1-3H,4-7H2
InChIKeyDLXKZNVGMOWPBC-UHFFFAOYSA-N
MW294.11 g/mol
LogP3.37
Rot. Bonds1

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

5-bromo-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 138982108) has the molecular formula C11H11BrF3N and a molecular weight of 294.11 g/mol. Its IUPAC name is 5-bromo-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name5-bromo-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID138982108
Molecular FormulaC11H11BrF3N
Molecular Weight294.11 g/mol
Exact Mass293.00
IUPAC Name5-bromo-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
SMILESFC(F)(F)CN1CCc2c(Br)cccc2C1
InChIInChI=1S/C11H11BrF3N/c12-10-3-1-2-8-6-16(5-4-9(8)10)7-11(13,14)15/h1-3H,4-7H2
InChIKeyDLXKZNVGMOWPBC-UHFFFAOYSA-N
XLogP3.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.11
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 5-bromo-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline (CID 138982108) is 5-bromo-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 5-bromo-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 5-bromo-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline is FC(F)(F)CN1CCc2c(Br)cccc2C1.
What is the InChIKey of 5-bromo-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is DLXKZNVGMOWPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3N/c12-10-3-1-2-8-6-16(5-4-9(8)10)7-11(13,14)15/h1-3H,4-7H2.
What are the key properties of 5-bromo-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
5-bromo-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 294.11 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 138982108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).