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

C16H15BrClFO — CID 104795547

IUPAC1-[3-bromo-2-(2-chlorophenyl)propyl]-2-fluoro-3-methoxybenzene
SMILESCOc1cccc(CC(CBr)c2ccccc2Cl)c1F
InChIInChI=1S/C16H15BrClFO/c1-20-15-8-4-5-11(16(15)19)9-12(10-17)13-6-2-3-7-14(13)18/h2-8,12H,9-10H2,1H3
InChIKeyDZBVKMWBAKRBDB-UHFFFAOYSA-N
MW357.65 g/mol
LogP5.21
Rot. Bonds5

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

1-[3-bromo-2-(2-chlorophenyl)propyl]-2-fluoro-3-methoxybenzene (PubChem CID 104795547) has the molecular formula C16H15BrClFO and a molecular weight of 357.65 g/mol. Its IUPAC name is 1-[3-bromo-2-(2-chlorophenyl)propyl]-2-fluoro-3-methoxybenzene.

Molecular Properties

Compound Name1-[3-bromo-2-(2-chlorophenyl)propyl]-2-fluoro-3-methoxybenzene
PubChem CID104795547
Molecular FormulaC16H15BrClFO
Molecular Weight357.65 g/mol
Exact Mass356.00
IUPAC Name1-[3-bromo-2-(2-chlorophenyl)propyl]-2-fluoro-3-methoxybenzene
SMILESCOc1cccc(CC(CBr)c2ccccc2Cl)c1F
InChIInChI=1S/C16H15BrClFO/c1-20-15-8-4-5-11(16(15)19)9-12(10-17)13-6-2-3-7-14(13)18/h2-8,12H,9-10H2,1H3
InChIKeyDZBVKMWBAKRBDB-UHFFFAOYSA-N
XLogP5.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.65
LogP ≤ 55.21
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

[1-(2-chlorophenyl)-2-(2-fluoro-3-methoxyphenyl)ethyl]hydrazine
CID 105211219
1-[3-chloro-2-(2-fluorophenyl)propyl]-2-fluoro-3-methoxybenzene
CID 104795544
(1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 104791978
1-[3-bromo-2-(3-methylphenyl)propyl]-2-fluoro-3-methoxybenzene
CID 104795529
1-(2-chlorophenyl)-3-(2-fluoro-3-methoxyphenyl)-N-methylpropan-2-amine
CID 104793876
1-(2,3-dichlorophenyl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine
CID 105035564
2-(2-bromophenyl)-3-(2-fluoro-3-methoxyphenyl)-N-methylpropan-1-amine
CID 104794735
1-(2-ethylphenyl)-2-(2-fluoro-3-methoxyphenyl)ethanamine
CID 105035625
3-(2-fluoro-3-methoxyphenyl)-2-phenylpropan-1-amine
CID 82812600
2-(3-chloro-2-fluorophenyl)-1-(2,3-dimethoxyphenyl)ethanamine
CID 102867085
4-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-amine
CID 104792644
2-(3-chloro-2-fluorophenyl)-1-(2,6-dimethoxyphenyl)ethanol
CID 116810239

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-(2-chlorophenyl)propyl]-2-fluoro-3-methoxybenzene?
The IUPAC name of 1-[3-bromo-2-(2-chlorophenyl)propyl]-2-fluoro-3-methoxybenzene (CID 104795547) is 1-[3-bromo-2-(2-chlorophenyl)propyl]-2-fluoro-3-methoxybenzene.
What is the SMILES notation for 1-[3-bromo-2-(2-chlorophenyl)propyl]-2-fluoro-3-methoxybenzene?
The canonical SMILES for 1-[3-bromo-2-(2-chlorophenyl)propyl]-2-fluoro-3-methoxybenzene is COc1cccc(CC(CBr)c2ccccc2Cl)c1F.
What is the InChIKey of 1-[3-bromo-2-(2-chlorophenyl)propyl]-2-fluoro-3-methoxybenzene?
The InChIKey is DZBVKMWBAKRBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClFO/c1-20-15-8-4-5-11(16(15)19)9-12(10-17)13-6-2-3-7-14(13)18/h2-8,12H,9-10H2,1H3.
What are the key properties of 1-[3-bromo-2-(2-chlorophenyl)propyl]-2-fluoro-3-methoxybenzene?
1-[3-bromo-2-(2-chlorophenyl)propyl]-2-fluoro-3-methoxybenzene has a molecular weight of 357.65 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-(2-chlorophenyl)propyl]-2-fluoro-3-methoxybenzene is sourced from PubChem (CID 104795547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).