2-bromo-4-fluoro-1-(3-methoxypropyl)benzene

C10H12BrFO — CID 134570029

IUPAC2-bromo-4-fluoro-1-(3-methoxypropyl)benzene
SMILESCOCCCc1ccc(F)cc1Br
InChIInChI=1S/C10H12BrFO/c1-13-6-2-3-8-4-5-9(12)7-10(8)11/h4-5,7H,2-3,6H2,1H3
InChIKeyWCSFRJZONCZSIN-UHFFFAOYSA-N
MW247.11 g/mol
LogP3.17
Rot. Bonds4

About 2-bromo-4-fluoro-1-(3-methoxypropyl)benzene

2-bromo-4-fluoro-1-(3-methoxypropyl)benzene (PubChem CID 134570029) has the molecular formula C10H12BrFO and a molecular weight of 247.11 g/mol. Its IUPAC name is 2-bromo-4-fluoro-1-(3-methoxypropyl)benzene.

Molecular Properties

Compound Name2-bromo-4-fluoro-1-(3-methoxypropyl)benzene
PubChem CID134570029
Molecular FormulaC10H12BrFO
Molecular Weight247.11 g/mol
Exact Mass246.01
IUPAC Name2-bromo-4-fluoro-1-(3-methoxypropyl)benzene
SMILESCOCCCc1ccc(F)cc1Br
InChIInChI=1S/C10H12BrFO/c1-13-6-2-3-8-4-5-9(12)7-10(8)11/h4-5,7H,2-3,6H2,1H3
InChIKeyWCSFRJZONCZSIN-UHFFFAOYSA-N
XLogP3.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.11
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-1-(3-methoxypropyl)benzene?
The IUPAC name of 2-bromo-4-fluoro-1-(3-methoxypropyl)benzene (CID 134570029) is 2-bromo-4-fluoro-1-(3-methoxypropyl)benzene.
What is the SMILES notation for 2-bromo-4-fluoro-1-(3-methoxypropyl)benzene?
The canonical SMILES for 2-bromo-4-fluoro-1-(3-methoxypropyl)benzene is COCCCc1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-1-(3-methoxypropyl)benzene?
The InChIKey is WCSFRJZONCZSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFO/c1-13-6-2-3-8-4-5-9(12)7-10(8)11/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 2-bromo-4-fluoro-1-(3-methoxypropyl)benzene?
2-bromo-4-fluoro-1-(3-methoxypropyl)benzene has a molecular weight of 247.11 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-1-(3-methoxypropyl)benzene is sourced from PubChem (CID 134570029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).