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

C16H15BrF2O — CID 23352466

IUPAC4-bromo-1-fluoro-3-(4-fluorophenyl)-2-methoxy-5-propan-2-ylbenzene
SMILESCOc1c(F)cc(C(C)C)c(Br)c1-c1ccc(F)cc1
InChIInChI=1S/C16H15BrF2O/c1-9(2)12-8-13(19)16(20-3)14(15(12)17)10-4-6-11(18)7-5-10/h4-9H,1-3H3
InChIKeyKRUQTNFINKLCSI-UHFFFAOYSA-N
MW341.20 g/mol
LogP5.53
Rot. Bonds3

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

4-bromo-1-fluoro-3-(4-fluorophenyl)-2-methoxy-5-propan-2-ylbenzene (PubChem CID 23352466) has the molecular formula C16H15BrF2O and a molecular weight of 341.20 g/mol. Its IUPAC name is 4-bromo-1-fluoro-3-(4-fluorophenyl)-2-methoxy-5-propan-2-ylbenzene.

Molecular Properties

Compound Name4-bromo-1-fluoro-3-(4-fluorophenyl)-2-methoxy-5-propan-2-ylbenzene
PubChem CID23352466
Molecular FormulaC16H15BrF2O
Molecular Weight341.20 g/mol
Exact Mass340.03
IUPAC Name4-bromo-1-fluoro-3-(4-fluorophenyl)-2-methoxy-5-propan-2-ylbenzene
SMILESCOc1c(F)cc(C(C)C)c(Br)c1-c1ccc(F)cc1
InChIInChI=1S/C16H15BrF2O/c1-9(2)12-8-13(19)16(20-3)14(15(12)17)10-4-6-11(18)7-5-10/h4-9H,1-3H3
InChIKeyKRUQTNFINKLCSI-UHFFFAOYSA-N
XLogP5.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.20
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-fluoro-3-(4-fluorophenyl)-2-methoxy-5-propan-2-ylbenzene?
The IUPAC name of 4-bromo-1-fluoro-3-(4-fluorophenyl)-2-methoxy-5-propan-2-ylbenzene (CID 23352466) is 4-bromo-1-fluoro-3-(4-fluorophenyl)-2-methoxy-5-propan-2-ylbenzene.
What is the SMILES notation for 4-bromo-1-fluoro-3-(4-fluorophenyl)-2-methoxy-5-propan-2-ylbenzene?
The canonical SMILES for 4-bromo-1-fluoro-3-(4-fluorophenyl)-2-methoxy-5-propan-2-ylbenzene is COc1c(F)cc(C(C)C)c(Br)c1-c1ccc(F)cc1.
What is the InChIKey of 4-bromo-1-fluoro-3-(4-fluorophenyl)-2-methoxy-5-propan-2-ylbenzene?
The InChIKey is KRUQTNFINKLCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF2O/c1-9(2)12-8-13(19)16(20-3)14(15(12)17)10-4-6-11(18)7-5-10/h4-9H,1-3H3.
What are the key properties of 4-bromo-1-fluoro-3-(4-fluorophenyl)-2-methoxy-5-propan-2-ylbenzene?
4-bromo-1-fluoro-3-(4-fluorophenyl)-2-methoxy-5-propan-2-ylbenzene has a molecular weight of 341.20 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-fluoro-3-(4-fluorophenyl)-2-methoxy-5-propan-2-ylbenzene is sourced from PubChem (CID 23352466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).