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

C17H18BrFO — CID 23352400

IUPAC4-bromo-3-(4-fluorophenyl)-2-methoxy-1-methyl-5-propan-2-ylbenzene
SMILESCOc1c(C)cc(C(C)C)c(Br)c1-c1ccc(F)cc1
InChIInChI=1S/C17H18BrFO/c1-10(2)14-9-11(3)17(20-4)15(16(14)18)12-5-7-13(19)8-6-12/h5-10H,1-4H3
InChIKeyRMPMCDKLADNENR-UHFFFAOYSA-N
MW337.23 g/mol
LogP5.70
Rot. Bonds3

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

4-bromo-3-(4-fluorophenyl)-2-methoxy-1-methyl-5-propan-2-ylbenzene (PubChem CID 23352400) has the molecular formula C17H18BrFO and a molecular weight of 337.23 g/mol. Its IUPAC name is 4-bromo-3-(4-fluorophenyl)-2-methoxy-1-methyl-5-propan-2-ylbenzene.

Molecular Properties

Compound Name4-bromo-3-(4-fluorophenyl)-2-methoxy-1-methyl-5-propan-2-ylbenzene
PubChem CID23352400
Molecular FormulaC17H18BrFO
Molecular Weight337.23 g/mol
Exact Mass336.05
IUPAC Name4-bromo-3-(4-fluorophenyl)-2-methoxy-1-methyl-5-propan-2-ylbenzene
SMILESCOc1c(C)cc(C(C)C)c(Br)c1-c1ccc(F)cc1
InChIInChI=1S/C17H18BrFO/c1-10(2)14-9-11(3)17(20-4)15(16(14)18)12-5-7-13(19)8-6-12/h5-10H,1-4H3
InChIKeyRMPMCDKLADNENR-UHFFFAOYSA-N
XLogP5.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.23
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(4-fluorophenyl)-2-methoxy-1-methyl-5-propan-2-ylbenzene?
The IUPAC name of 4-bromo-3-(4-fluorophenyl)-2-methoxy-1-methyl-5-propan-2-ylbenzene (CID 23352400) is 4-bromo-3-(4-fluorophenyl)-2-methoxy-1-methyl-5-propan-2-ylbenzene.
What is the SMILES notation for 4-bromo-3-(4-fluorophenyl)-2-methoxy-1-methyl-5-propan-2-ylbenzene?
The canonical SMILES for 4-bromo-3-(4-fluorophenyl)-2-methoxy-1-methyl-5-propan-2-ylbenzene is COc1c(C)cc(C(C)C)c(Br)c1-c1ccc(F)cc1.
What is the InChIKey of 4-bromo-3-(4-fluorophenyl)-2-methoxy-1-methyl-5-propan-2-ylbenzene?
The InChIKey is RMPMCDKLADNENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFO/c1-10(2)14-9-11(3)17(20-4)15(16(14)18)12-5-7-13(19)8-6-12/h5-10H,1-4H3.
What are the key properties of 4-bromo-3-(4-fluorophenyl)-2-methoxy-1-methyl-5-propan-2-ylbenzene?
4-bromo-3-(4-fluorophenyl)-2-methoxy-1-methyl-5-propan-2-ylbenzene has a molecular weight of 337.23 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(4-fluorophenyl)-2-methoxy-1-methyl-5-propan-2-ylbenzene is sourced from PubChem (CID 23352400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).