1-[2-(bromomethyl)-5-methoxypentyl]-4-fluorobenzene

C13H18BrFO — CID 66042083

IUPAC1-[2-(bromomethyl)-5-methoxypentyl]-4-fluorobenzene
SMILESCOCCCC(CBr)Cc1ccc(F)cc1
InChIInChI=1S/C13H18BrFO/c1-16-8-2-3-12(10-14)9-11-4-6-13(15)7-5-11/h4-7,12H,2-3,8-10H2,1H3
InChIKeyGCEMWSGOZVXOEW-UHFFFAOYSA-N
MW289.19 g/mol
LogP3.81
Rot. Bonds7

About 1-[2-(bromomethyl)-5-methoxypentyl]-4-fluorobenzene

1-[2-(bromomethyl)-5-methoxypentyl]-4-fluorobenzene (PubChem CID 66042083) has the molecular formula C13H18BrFO and a molecular weight of 289.19 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-5-methoxypentyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-5-methoxypentyl]-4-fluorobenzene
PubChem CID66042083
Molecular FormulaC13H18BrFO
Molecular Weight289.19 g/mol
Exact Mass288.05
IUPAC Name1-[2-(bromomethyl)-5-methoxypentyl]-4-fluorobenzene
SMILESCOCCCC(CBr)Cc1ccc(F)cc1
InChIInChI=1S/C13H18BrFO/c1-16-8-2-3-12(10-14)9-11-4-6-13(15)7-5-11/h4-7,12H,2-3,8-10H2,1H3
InChIKeyGCEMWSGOZVXOEW-UHFFFAOYSA-N
XLogP3.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluorophenyl)methyl]-5-methoxypentan-1-ol
CID 66060322
1-[2-(bromomethyl)-6-methoxyhexyl]-4-methoxybenzene
CID 104650707
[2-(bromomethyl)-6-methoxyhexyl]benzene
CID 104650695
1-[3-bromo-2-(bromomethyl)propyl]-4-fluorobenzene
CID 79452753
1-[2-(bromomethyl)-4-propoxybutyl]-4-fluorobenzene
CID 106459629
1-[2-(bromomethyl)-5-methoxy-3-methylpentyl]-4-fluorobenzene
CID 116500323
1-[2-(bromomethyl)-5-methoxypentyl]-3-methoxybenzene
CID 66041333
1-[2-(bromomethyl)-5-methoxypentyl]-3-chlorobenzene
CID 66040719
2-[(4-fluorophenyl)methyl]-6-methoxy-N-propylhexan-1-amine
CID 104649200
1-bromo-4-[2-(bromomethyl)-4-(2-methoxyethoxy)butyl]benzene
CID 66042497
ethane;1-fluoro-4-(4-methoxybutyl)benzene
CID 143010320
[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-trimethylsilane
CID 106324188

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-5-methoxypentyl]-4-fluorobenzene?
The IUPAC name of 1-[2-(bromomethyl)-5-methoxypentyl]-4-fluorobenzene (CID 66042083) is 1-[2-(bromomethyl)-5-methoxypentyl]-4-fluorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-5-methoxypentyl]-4-fluorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-5-methoxypentyl]-4-fluorobenzene is COCCCC(CBr)Cc1ccc(F)cc1.
What is the InChIKey of 1-[2-(bromomethyl)-5-methoxypentyl]-4-fluorobenzene?
The InChIKey is GCEMWSGOZVXOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFO/c1-16-8-2-3-12(10-14)9-11-4-6-13(15)7-5-11/h4-7,12H,2-3,8-10H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-5-methoxypentyl]-4-fluorobenzene?
1-[2-(bromomethyl)-5-methoxypentyl]-4-fluorobenzene has a molecular weight of 289.19 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-5-methoxypentyl]-4-fluorobenzene is sourced from PubChem (CID 66042083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).