(3R)-1-(4-bromo-2-fluorophenyl)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol

C16H15BrFNO — CID 164922864

IUPAC(3R)-1-(4-bromo-2-fluorophenyl)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol
SMILESC[C@@H]1Cc2cc(O)ccc2C(c2ccc(Br)cc2F)N1
InChIInChI=1S/C16H15BrFNO/c1-9-6-10-7-12(20)3-5-13(10)16(19-9)14-4-2-11(17)8-15(14)18/h2-5,7-9,16,19-20H,6H2,1H3/t9-,16?/m1/s1
InChIKeyWCCOBYNWOLTYOU-MGFKIWBESA-N
MW336.20 g/mol
LogP3.92
Rot. Bonds1

About (3R)-1-(4-bromo-2-fluorophenyl)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol

(3R)-1-(4-bromo-2-fluorophenyl)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol (PubChem CID 164922864) has the molecular formula C16H15BrFNO and a molecular weight of 336.20 g/mol. Its IUPAC name is (3R)-1-(4-bromo-2-fluorophenyl)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol.

Molecular Properties

Compound Name(3R)-1-(4-bromo-2-fluorophenyl)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol
PubChem CID164922864
Molecular FormulaC16H15BrFNO
Molecular Weight336.20 g/mol
Exact Mass335.03
IUPAC Name(3R)-1-(4-bromo-2-fluorophenyl)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol
SMILESC[C@@H]1Cc2cc(O)ccc2C(c2ccc(Br)cc2F)N1
InChIInChI=1S/C16H15BrFNO/c1-9-6-10-7-12(20)3-5-13(10)16(19-9)14-4-2-11(17)8-15(14)18/h2-5,7-9,16,19-20H,6H2,1H3/t9-,16?/m1/s1
InChIKeyWCCOBYNWOLTYOU-MGFKIWBESA-N
XLogP3.92
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-bromo-2-fluorophenyl)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol?
The IUPAC name of (3R)-1-(4-bromo-2-fluorophenyl)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol (CID 164922864) is (3R)-1-(4-bromo-2-fluorophenyl)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol.
What is the SMILES notation for (3R)-1-(4-bromo-2-fluorophenyl)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol?
The canonical SMILES for (3R)-1-(4-bromo-2-fluorophenyl)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol is C[C@@H]1Cc2cc(O)ccc2C(c2ccc(Br)cc2F)N1.
What is the InChIKey of (3R)-1-(4-bromo-2-fluorophenyl)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol?
The InChIKey is WCCOBYNWOLTYOU-MGFKIWBESA-N. The full InChI is InChI=1S/C16H15BrFNO/c1-9-6-10-7-12(20)3-5-13(10)16(19-9)14-4-2-11(17)8-15(14)18/h2-5,7-9,16,19-20H,6H2,1H3/t9-,16?/m1/s1.
What are the key properties of (3R)-1-(4-bromo-2-fluorophenyl)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol?
(3R)-1-(4-bromo-2-fluorophenyl)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol has a molecular weight of 336.20 g/mol, XLogP of 3.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-bromo-2-fluorophenyl)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol is sourced from PubChem (CID 164922864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).