1-(4-bromobutyl)-4-[chloro(difluoro)methyl]benzene

C11H12BrClF2 — CID 22913828

IUPAC1-(4-bromobutyl)-4-[chloro(difluoro)methyl]benzene
SMILESFC(F)(Cl)c1ccc(CCCCBr)cc1
InChIInChI=1S/C11H12BrClF2/c12-8-2-1-3-9-4-6-10(7-5-9)11(13,14)15/h4-7H,1-3,8H2
InChIKeyZJDPCMHPQMDOAT-UHFFFAOYSA-N
MW297.57 g/mol
LogP4.69
Rot. Bonds5

About 1-(4-bromobutyl)-4-[chloro(difluoro)methyl]benzene

1-(4-bromobutyl)-4-[chloro(difluoro)methyl]benzene (PubChem CID 22913828) has the molecular formula C11H12BrClF2 and a molecular weight of 297.57 g/mol. Its IUPAC name is 1-(4-bromobutyl)-4-[chloro(difluoro)methyl]benzene.

Molecular Properties

Compound Name1-(4-bromobutyl)-4-[chloro(difluoro)methyl]benzene
PubChem CID22913828
Molecular FormulaC11H12BrClF2
Molecular Weight297.57 g/mol
Exact Mass295.98
IUPAC Name1-(4-bromobutyl)-4-[chloro(difluoro)methyl]benzene
SMILESFC(F)(Cl)c1ccc(CCCCBr)cc1
InChIInChI=1S/C11H12BrClF2/c12-8-2-1-3-9-4-6-10(7-5-9)11(13,14)15/h4-7H,1-3,8H2
InChIKeyZJDPCMHPQMDOAT-UHFFFAOYSA-N
XLogP4.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.57
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutyl)-4-[chloro(difluoro)methyl]benzene?
The IUPAC name of 1-(4-bromobutyl)-4-[chloro(difluoro)methyl]benzene (CID 22913828) is 1-(4-bromobutyl)-4-[chloro(difluoro)methyl]benzene.
What is the SMILES notation for 1-(4-bromobutyl)-4-[chloro(difluoro)methyl]benzene?
The canonical SMILES for 1-(4-bromobutyl)-4-[chloro(difluoro)methyl]benzene is FC(F)(Cl)c1ccc(CCCCBr)cc1.
What is the InChIKey of 1-(4-bromobutyl)-4-[chloro(difluoro)methyl]benzene?
The InChIKey is ZJDPCMHPQMDOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClF2/c12-8-2-1-3-9-4-6-10(7-5-9)11(13,14)15/h4-7H,1-3,8H2.
What are the key properties of 1-(4-bromobutyl)-4-[chloro(difluoro)methyl]benzene?
1-(4-bromobutyl)-4-[chloro(difluoro)methyl]benzene has a molecular weight of 297.57 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutyl)-4-[chloro(difluoro)methyl]benzene is sourced from PubChem (CID 22913828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).