1-bromo-3-(4-fluorophenyl)-2-methoxy-5-propan-2-ylbenzene

C16H16BrFO — CID 23352453

IUPAC1-bromo-3-(4-fluorophenyl)-2-methoxy-5-propan-2-ylbenzene
SMILESCOc1c(Br)cc(C(C)C)cc1-c1ccc(F)cc1
InChIInChI=1S/C16H16BrFO/c1-10(2)12-8-14(16(19-3)15(17)9-12)11-4-6-13(18)7-5-11/h4-10H,1-3H3
InChIKeyWJUPOWZNGIBOOF-UHFFFAOYSA-N
MW323.21 g/mol
LogP5.39
Rot. Bonds3

About 1-bromo-3-(4-fluorophenyl)-2-methoxy-5-propan-2-ylbenzene

1-bromo-3-(4-fluorophenyl)-2-methoxy-5-propan-2-ylbenzene (PubChem CID 23352453) has the molecular formula C16H16BrFO and a molecular weight of 323.21 g/mol. Its IUPAC name is 1-bromo-3-(4-fluorophenyl)-2-methoxy-5-propan-2-ylbenzene.

Molecular Properties

Compound Name1-bromo-3-(4-fluorophenyl)-2-methoxy-5-propan-2-ylbenzene
PubChem CID23352453
Molecular FormulaC16H16BrFO
Molecular Weight323.21 g/mol
Exact Mass322.04
IUPAC Name1-bromo-3-(4-fluorophenyl)-2-methoxy-5-propan-2-ylbenzene
SMILESCOc1c(Br)cc(C(C)C)cc1-c1ccc(F)cc1
InChIInChI=1S/C16H16BrFO/c1-10(2)12-8-14(16(19-3)15(17)9-12)11-4-6-13(18)7-5-11/h4-10H,1-3H3
InChIKeyWJUPOWZNGIBOOF-UHFFFAOYSA-N
XLogP5.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.21
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-bromo-3-(4-fluorophenyl)-2-methoxy-5-propan-2-ylbenzene 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 1-bromo-3-(4-fluorophenyl)-2-methoxy-5-propan-2-ylbenzene?
The IUPAC name of 1-bromo-3-(4-fluorophenyl)-2-methoxy-5-propan-2-ylbenzene (CID 23352453) is 1-bromo-3-(4-fluorophenyl)-2-methoxy-5-propan-2-ylbenzene.
What is the SMILES notation for 1-bromo-3-(4-fluorophenyl)-2-methoxy-5-propan-2-ylbenzene?
The canonical SMILES for 1-bromo-3-(4-fluorophenyl)-2-methoxy-5-propan-2-ylbenzene is COc1c(Br)cc(C(C)C)cc1-c1ccc(F)cc1.
What is the InChIKey of 1-bromo-3-(4-fluorophenyl)-2-methoxy-5-propan-2-ylbenzene?
The InChIKey is WJUPOWZNGIBOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFO/c1-10(2)12-8-14(16(19-3)15(17)9-12)11-4-6-13(18)7-5-11/h4-10H,1-3H3.
What are the key properties of 1-bromo-3-(4-fluorophenyl)-2-methoxy-5-propan-2-ylbenzene?
1-bromo-3-(4-fluorophenyl)-2-methoxy-5-propan-2-ylbenzene has a molecular weight of 323.21 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(4-fluorophenyl)-2-methoxy-5-propan-2-ylbenzene is sourced from PubChem (CID 23352453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).