1-bromo-3-(3-chloropropoxy)-2-(difluoromethyl)benzene

C10H10BrClF2O — CID 129020958

IUPAC1-bromo-3-(3-chloropropoxy)-2-(difluoromethyl)benzene
SMILESFC(F)c1c(Br)cccc1OCCCCl
InChIInChI=1S/C10H10BrClF2O/c11-7-3-1-4-8(9(7)10(13)14)15-6-2-5-12/h1,3-4,10H,2,5-6H2
InChIKeyACLMELORGCSOGB-UHFFFAOYSA-N
MW299.54 g/mol
LogP4.39
Rot. Bonds5

About 1-bromo-3-(3-chloropropoxy)-2-(difluoromethyl)benzene

1-bromo-3-(3-chloropropoxy)-2-(difluoromethyl)benzene (PubChem CID 129020958) has the molecular formula C10H10BrClF2O and a molecular weight of 299.54 g/mol. Its IUPAC name is 1-bromo-3-(3-chloropropoxy)-2-(difluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(3-chloropropoxy)-2-(difluoromethyl)benzene
PubChem CID129020958
Molecular FormulaC10H10BrClF2O
Molecular Weight299.54 g/mol
Exact Mass297.96
IUPAC Name1-bromo-3-(3-chloropropoxy)-2-(difluoromethyl)benzene
SMILESFC(F)c1c(Br)cccc1OCCCCl
InChIInChI=1S/C10H10BrClF2O/c11-7-3-1-4-8(9(7)10(13)14)15-6-2-5-12/h1,3-4,10H,2,5-6H2
InChIKeyACLMELORGCSOGB-UHFFFAOYSA-N
XLogP4.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.54
LogP ≤ 54.39
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

1-bromo-2-(3-chloropropoxy)benzene
CID 22048648
1-(3-chloropropoxy)-2-iodobenzene
CID 43479699
1-(3-chloropropoxy)naphthalene
CID 12685615
2-bromo-1-(3-chloropropyl)-3-(difluoromethoxy)benzene
CID 119016478
1-bromo-2-(difluoromethyl)-3-methylbenzene
CID 84686328
1-bromo-3-[2-(2,2-difluoroethoxy)ethoxy]-2-fluorobenzene
CID 167882295
1-(2-bromo-6-ethoxyphenyl)ethanol
CID 133057756
1-bromo-2-(4-ethylhexoxy)benzene
CID 141091967
1-bromo-2-(1-fluoroethyl)-3-methoxybenzene
CID 84696327
[2-bromo-6-(4-methylpentoxy)phenyl]methanamine
CID 114879902
1-bromo-2-chloro-3-propoxybenzene
CID 126752460
1-bromo-3-butoxy-2-methylbenzene
CID 148580780

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3-chloropropoxy)-2-(difluoromethyl)benzene?
The IUPAC name of 1-bromo-3-(3-chloropropoxy)-2-(difluoromethyl)benzene (CID 129020958) is 1-bromo-3-(3-chloropropoxy)-2-(difluoromethyl)benzene.
What is the SMILES notation for 1-bromo-3-(3-chloropropoxy)-2-(difluoromethyl)benzene?
The canonical SMILES for 1-bromo-3-(3-chloropropoxy)-2-(difluoromethyl)benzene is FC(F)c1c(Br)cccc1OCCCCl.
What is the InChIKey of 1-bromo-3-(3-chloropropoxy)-2-(difluoromethyl)benzene?
The InChIKey is ACLMELORGCSOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClF2O/c11-7-3-1-4-8(9(7)10(13)14)15-6-2-5-12/h1,3-4,10H,2,5-6H2.
What are the key properties of 1-bromo-3-(3-chloropropoxy)-2-(difluoromethyl)benzene?
1-bromo-3-(3-chloropropoxy)-2-(difluoromethyl)benzene has a molecular weight of 299.54 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3-chloropropoxy)-2-(difluoromethyl)benzene is sourced from PubChem (CID 129020958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).