(3-bromo-5-fluorophenyl)-isoquinolin-4-ylmethanol

C16H11BrFNO — CID 66424231

IUPAC(3-bromo-5-fluorophenyl)-isoquinolin-4-ylmethanol
SMILESOC(c1cc(F)cc(Br)c1)c1cncc2ccccc12
InChIInChI=1S/C16H11BrFNO/c17-12-5-11(6-13(18)7-12)16(20)15-9-19-8-10-3-1-2-4-14(10)15/h1-9,16,20H
InChIKeyPHRYMTBNHVGQCW-UHFFFAOYSA-N
MW332.17 g/mol
LogP4.22
Rot. Bonds2

About (3-bromo-5-fluorophenyl)-isoquinolin-4-ylmethanol

(3-bromo-5-fluorophenyl)-isoquinolin-4-ylmethanol (PubChem CID 66424231) has the molecular formula C16H11BrFNO and a molecular weight of 332.17 g/mol. Its IUPAC name is (3-bromo-5-fluorophenyl)-isoquinolin-4-ylmethanol.

Molecular Properties

Compound Name(3-bromo-5-fluorophenyl)-isoquinolin-4-ylmethanol
PubChem CID66424231
Molecular FormulaC16H11BrFNO
Molecular Weight332.17 g/mol
Exact Mass331.00
IUPAC Name(3-bromo-5-fluorophenyl)-isoquinolin-4-ylmethanol
SMILESOC(c1cc(F)cc(Br)c1)c1cncc2ccccc12
InChIInChI=1S/C16H11BrFNO/c17-12-5-11(6-13(18)7-12)16(20)15-9-19-8-10-3-1-2-4-14(10)15/h1-9,16,20H
InChIKeyPHRYMTBNHVGQCW-UHFFFAOYSA-N
XLogP4.22
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-fluorophenyl)-isoquinolin-4-ylmethanol?
The IUPAC name of (3-bromo-5-fluorophenyl)-isoquinolin-4-ylmethanol (CID 66424231) is (3-bromo-5-fluorophenyl)-isoquinolin-4-ylmethanol.
What is the SMILES notation for (3-bromo-5-fluorophenyl)-isoquinolin-4-ylmethanol?
The canonical SMILES for (3-bromo-5-fluorophenyl)-isoquinolin-4-ylmethanol is OC(c1cc(F)cc(Br)c1)c1cncc2ccccc12.
What is the InChIKey of (3-bromo-5-fluorophenyl)-isoquinolin-4-ylmethanol?
The InChIKey is PHRYMTBNHVGQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFNO/c17-12-5-11(6-13(18)7-12)16(20)15-9-19-8-10-3-1-2-4-14(10)15/h1-9,16,20H.
What are the key properties of (3-bromo-5-fluorophenyl)-isoquinolin-4-ylmethanol?
(3-bromo-5-fluorophenyl)-isoquinolin-4-ylmethanol has a molecular weight of 332.17 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-fluorophenyl)-isoquinolin-4-ylmethanol is sourced from PubChem (CID 66424231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).