1-(5-bromo-2-pyridinyl)-6-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline

C17H16BrF3N2 — CID 146267027

IUPAC1-(5-bromo-2-pyridinyl)-6-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc2c(c1)CCN(CC(F)(F)F)C2c1ccc(Br)cn1
InChIInChI=1S/C17H16BrF3N2/c1-11-2-4-14-12(8-11)6-7-23(10-17(19,20)21)16(14)15-5-3-13(18)9-22-15/h2-5,8-9,16H,6-7,10H2,1H3
InChIKeyYEMXLCCIAKMITL-UHFFFAOYSA-N
MW385.23 g/mol
LogP4.66
Rot. Bonds2

About 1-(5-bromo-2-pyridinyl)-6-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline

1-(5-bromo-2-pyridinyl)-6-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 146267027) has the molecular formula C17H16BrF3N2 and a molecular weight of 385.23 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-6-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-6-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID146267027
Molecular FormulaC17H16BrF3N2
Molecular Weight385.23 g/mol
Exact Mass384.04
IUPAC Name1-(5-bromo-2-pyridinyl)-6-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc2c(c1)CCN(CC(F)(F)F)C2c1ccc(Br)cn1
InChIInChI=1S/C17H16BrF3N2/c1-11-2-4-14-12(8-11)6-7-23(10-17(19,20)21)16(14)15-5-3-13(18)9-22-15/h2-5,8-9,16H,6-7,10H2,1H3
InChIKeyYEMXLCCIAKMITL-UHFFFAOYSA-N
XLogP4.66
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.23
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-6-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-6-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline (CID 146267027) is 1-(5-bromo-2-pyridinyl)-6-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-6-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-6-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline is Cc1ccc2c(c1)CCN(CC(F)(F)F)C2c1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-6-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is YEMXLCCIAKMITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF3N2/c1-11-2-4-14-12(8-11)6-7-23(10-17(19,20)21)16(14)15-5-3-13(18)9-22-15/h2-5,8-9,16H,6-7,10H2,1H3.
What are the key properties of 1-(5-bromo-2-pyridinyl)-6-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
1-(5-bromo-2-pyridinyl)-6-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 385.23 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-6-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 146267027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).