2-(5-bromo-3-methylpentoxy)-1-chloro-3-fluorobenzene

C12H15BrClFO — CID 83050874

IUPAC2-(5-bromo-3-methylpentoxy)-1-chloro-3-fluorobenzene
SMILESCC(CCBr)CCOc1c(F)cccc1Cl
InChIInChI=1S/C12H15BrClFO/c1-9(5-7-13)6-8-16-12-10(14)3-2-4-11(12)15/h2-4,9H,5-8H2,1H3
InChIKeyRRNBFZQUQORLKM-UHFFFAOYSA-N
MW309.61 g/mol
LogP4.67
Rot. Bonds6

About 2-(5-bromo-3-methylpentoxy)-1-chloro-3-fluorobenzene

2-(5-bromo-3-methylpentoxy)-1-chloro-3-fluorobenzene (PubChem CID 83050874) has the molecular formula C12H15BrClFO and a molecular weight of 309.61 g/mol. Its IUPAC name is 2-(5-bromo-3-methylpentoxy)-1-chloro-3-fluorobenzene.

Molecular Properties

Compound Name2-(5-bromo-3-methylpentoxy)-1-chloro-3-fluorobenzene
PubChem CID83050874
Molecular FormulaC12H15BrClFO
Molecular Weight309.61 g/mol
Exact Mass308.00
IUPAC Name2-(5-bromo-3-methylpentoxy)-1-chloro-3-fluorobenzene
SMILESCC(CCBr)CCOc1c(F)cccc1Cl
InChIInChI=1S/C12H15BrClFO/c1-9(5-7-13)6-8-16-12-10(14)3-2-4-11(12)15/h2-4,9H,5-8H2,1H3
InChIKeyRRNBFZQUQORLKM-UHFFFAOYSA-N
XLogP4.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.61
LogP ≤ 54.67
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

2-(2-chloro-6-fluorophenoxy)ethanethiol
CID 83053804
5-(2-chloro-6-fluorophenoxy)pentanenitrile
CID 83050668
1-chloro-3-fluoro-2-(methoxymethoxy)benzene
CID 131130632
4-(2,6-difluorophenoxy)butan-2-ol
CID 81269023
6-(2-chloro-6-fluorophenoxy)hexane-1-thiol
CID 83052361
6-(2-chloro-6-fluorophenoxy)hexan-2-one
CID 83051301
3-(2-chloro-6-fluorophenoxy)propanethioamide
CID 83051817
4-(2-chloro-6-fluorophenoxy)butanoic acid
CID 83051076
tert-butyl-[3-(2-chloro-6-fluorophenoxy)propoxy]-dimethylsilane
CID 141107768
4-(2-chloro-6-fluorophenoxy)butanethioamide
CID 83051397
5-(2-chloro-6-fluorophenoxy)pentane-1-sulfonyl chloride
CID 83053085
2-[2-(bromomethyl)-3-methylbutoxy]-1,3-dichlorobenzene
CID 65011768

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-methylpentoxy)-1-chloro-3-fluorobenzene?
The IUPAC name of 2-(5-bromo-3-methylpentoxy)-1-chloro-3-fluorobenzene (CID 83050874) is 2-(5-bromo-3-methylpentoxy)-1-chloro-3-fluorobenzene.
What is the SMILES notation for 2-(5-bromo-3-methylpentoxy)-1-chloro-3-fluorobenzene?
The canonical SMILES for 2-(5-bromo-3-methylpentoxy)-1-chloro-3-fluorobenzene is CC(CCBr)CCOc1c(F)cccc1Cl.
What is the InChIKey of 2-(5-bromo-3-methylpentoxy)-1-chloro-3-fluorobenzene?
The InChIKey is RRNBFZQUQORLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClFO/c1-9(5-7-13)6-8-16-12-10(14)3-2-4-11(12)15/h2-4,9H,5-8H2,1H3.
What are the key properties of 2-(5-bromo-3-methylpentoxy)-1-chloro-3-fluorobenzene?
2-(5-bromo-3-methylpentoxy)-1-chloro-3-fluorobenzene has a molecular weight of 309.61 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-methylpentoxy)-1-chloro-3-fluorobenzene is sourced from PubChem (CID 83050874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).