3-(4-bromo-2-fluorophenyl)-1-(6-methoxy-3-pyridinyl)hexan-1-one

C18H19BrFNO2 — CID 66666419

IUPAC3-(4-bromo-2-fluorophenyl)-1-(6-methoxy-3-pyridinyl)hexan-1-one
SMILESCCCC(CC(=O)c1ccc(OC)nc1)c1ccc(Br)cc1F
InChIInChI=1S/C18H19BrFNO2/c1-3-4-12(15-7-6-14(19)10-16(15)20)9-17(22)13-5-8-18(23-2)21-11-13/h5-8,10-12H,3-4,9H2,1-2H3
InChIKeyDZIRASIWBAORNE-UHFFFAOYSA-N
MW380.26 g/mol
LogP5.15
Rot. Bonds7

About 3-(4-bromo-2-fluorophenyl)-1-(6-methoxy-3-pyridinyl)hexan-1-one

3-(4-bromo-2-fluorophenyl)-1-(6-methoxy-3-pyridinyl)hexan-1-one (PubChem CID 66666419) has the molecular formula C18H19BrFNO2 and a molecular weight of 380.26 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-1-(6-methoxy-3-pyridinyl)hexan-1-one.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-1-(6-methoxy-3-pyridinyl)hexan-1-one
PubChem CID66666419
Molecular FormulaC18H19BrFNO2
Molecular Weight380.26 g/mol
Exact Mass379.06
IUPAC Name3-(4-bromo-2-fluorophenyl)-1-(6-methoxy-3-pyridinyl)hexan-1-one
SMILESCCCC(CC(=O)c1ccc(OC)nc1)c1ccc(Br)cc1F
InChIInChI=1S/C18H19BrFNO2/c1-3-4-12(15-7-6-14(19)10-16(15)20)9-17(22)13-5-8-18(23-2)21-11-13/h5-8,10-12H,3-4,9H2,1-2H3
InChIKeyDZIRASIWBAORNE-UHFFFAOYSA-N
XLogP5.15
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.26
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(4-bromo-2-fluorophenyl)-1-(6-methoxy-3-pyridinyl)hexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-1-(6-methoxy-3-pyridinyl)hexan-1-one?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-1-(6-methoxy-3-pyridinyl)hexan-1-one (CID 66666419) is 3-(4-bromo-2-fluorophenyl)-1-(6-methoxy-3-pyridinyl)hexan-1-one.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-1-(6-methoxy-3-pyridinyl)hexan-1-one?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-1-(6-methoxy-3-pyridinyl)hexan-1-one is CCCC(CC(=O)c1ccc(OC)nc1)c1ccc(Br)cc1F.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-1-(6-methoxy-3-pyridinyl)hexan-1-one?
The InChIKey is DZIRASIWBAORNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFNO2/c1-3-4-12(15-7-6-14(19)10-16(15)20)9-17(22)13-5-8-18(23-2)21-11-13/h5-8,10-12H,3-4,9H2,1-2H3.
What are the key properties of 3-(4-bromo-2-fluorophenyl)-1-(6-methoxy-3-pyridinyl)hexan-1-one?
3-(4-bromo-2-fluorophenyl)-1-(6-methoxy-3-pyridinyl)hexan-1-one has a molecular weight of 380.26 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-1-(6-methoxy-3-pyridinyl)hexan-1-one is sourced from PubChem (CID 66666419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).