4-[3-bromo-2-(4-bromophenyl)propyl]-2-fluoro-1-methoxybenzene

C16H15Br2FO — CID 79434131

IUPAC4-[3-bromo-2-(4-bromophenyl)propyl]-2-fluoro-1-methoxybenzene
SMILESCOc1ccc(CC(CBr)c2ccc(Br)cc2)cc1F
InChIInChI=1S/C16H15Br2FO/c1-20-16-7-2-11(9-15(16)19)8-13(10-17)12-3-5-14(18)6-4-12/h2-7,9,13H,8,10H2,1H3
InChIKeyUWRVUYAKYTZSAK-UHFFFAOYSA-N
MW402.10 g/mol
LogP5.32
Rot. Bonds5

About 4-[3-bromo-2-(4-bromophenyl)propyl]-2-fluoro-1-methoxybenzene

4-[3-bromo-2-(4-bromophenyl)propyl]-2-fluoro-1-methoxybenzene (PubChem CID 79434131) has the molecular formula C16H15Br2FO and a molecular weight of 402.10 g/mol. Its IUPAC name is 4-[3-bromo-2-(4-bromophenyl)propyl]-2-fluoro-1-methoxybenzene.

Molecular Properties

Compound Name4-[3-bromo-2-(4-bromophenyl)propyl]-2-fluoro-1-methoxybenzene
PubChem CID79434131
Molecular FormulaC16H15Br2FO
Molecular Weight402.10 g/mol
Exact Mass399.95
IUPAC Name4-[3-bromo-2-(4-bromophenyl)propyl]-2-fluoro-1-methoxybenzene
SMILESCOc1ccc(CC(CBr)c2ccc(Br)cc2)cc1F
InChIInChI=1S/C16H15Br2FO/c1-20-16-7-2-11(9-15(16)19)8-13(10-17)12-3-5-14(18)6-4-12/h2-7,9,13H,8,10H2,1H3
InChIKeyUWRVUYAKYTZSAK-UHFFFAOYSA-N
XLogP5.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.10
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2-fluoro-1-methoxybenzene
CID 66043530
4-(3-chloro-2-phenylpropyl)-2-fluoro-1-methoxybenzene
CID 66033669
3-(3-bromo-4-methoxyphenyl)-2-(4-bromophenyl)propan-1-amine
CID 79438085
3-(3-fluoro-4-methoxyphenyl)-2-phenylpropan-1-ol
CID 66059844
4-[2-(bromomethyl)pentyl]-2-fluoro-1-methoxybenzene
CID 66050284
2-(3-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)ethanol
CID 62622685
4-[1-bromo-2-(3-bromophenyl)ethyl]-2-fluoro-1-methoxybenzene
CID 63442669
1-(3-bromo-5-chlorophenyl)-2-(3-fluoro-4-methoxyphenyl)ethanol
CID 107947341
1-(4-bromo-2-methylphenyl)-2-(3-fluoro-4-methoxyphenyl)ethanamine
CID 115829625
1-(5-bromothiophen-3-yl)-2-(3-fluoro-4-methoxyphenyl)ethanol
CID 105084452
1-(2,5-dibromophenyl)-2-(3-fluoro-4-methoxyphenyl)-N-methylethanamine
CID 115830032
(1R)-2-bromo-1-(3-fluoro-4-methoxyphenyl)ethanol
CID 83000611

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-2-(4-bromophenyl)propyl]-2-fluoro-1-methoxybenzene?
The IUPAC name of 4-[3-bromo-2-(4-bromophenyl)propyl]-2-fluoro-1-methoxybenzene (CID 79434131) is 4-[3-bromo-2-(4-bromophenyl)propyl]-2-fluoro-1-methoxybenzene.
What is the SMILES notation for 4-[3-bromo-2-(4-bromophenyl)propyl]-2-fluoro-1-methoxybenzene?
The canonical SMILES for 4-[3-bromo-2-(4-bromophenyl)propyl]-2-fluoro-1-methoxybenzene is COc1ccc(CC(CBr)c2ccc(Br)cc2)cc1F.
What is the InChIKey of 4-[3-bromo-2-(4-bromophenyl)propyl]-2-fluoro-1-methoxybenzene?
The InChIKey is UWRVUYAKYTZSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2FO/c1-20-16-7-2-11(9-15(16)19)8-13(10-17)12-3-5-14(18)6-4-12/h2-7,9,13H,8,10H2,1H3.
What are the key properties of 4-[3-bromo-2-(4-bromophenyl)propyl]-2-fluoro-1-methoxybenzene?
4-[3-bromo-2-(4-bromophenyl)propyl]-2-fluoro-1-methoxybenzene has a molecular weight of 402.10 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-2-(4-bromophenyl)propyl]-2-fluoro-1-methoxybenzene is sourced from PubChem (CID 79434131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).