4-bromo-2-(3-chlorohexan-2-yl)-1-fluorobenzene

C12H15BrClF — CID 83051666

IUPAC4-bromo-2-(3-chlorohexan-2-yl)-1-fluorobenzene
SMILESCCCC(Cl)C(C)c1cc(Br)ccc1F
InChIInChI=1S/C12H15BrClF/c1-3-4-11(14)8(2)10-7-9(13)5-6-12(10)15/h5-8,11H,3-4H2,1-2H3
InChIKeyPKZOTTZVVLJHHI-UHFFFAOYSA-N
MW293.61 g/mol
LogP5.10
Rot. Bonds4

About 4-bromo-2-(3-chlorohexan-2-yl)-1-fluorobenzene

4-bromo-2-(3-chlorohexan-2-yl)-1-fluorobenzene (PubChem CID 83051666) has the molecular formula C12H15BrClF and a molecular weight of 293.61 g/mol. Its IUPAC name is 4-bromo-2-(3-chlorohexan-2-yl)-1-fluorobenzene.

Molecular Properties

Compound Name4-bromo-2-(3-chlorohexan-2-yl)-1-fluorobenzene
PubChem CID83051666
Molecular FormulaC12H15BrClF
Molecular Weight293.61 g/mol
Exact Mass292.00
IUPAC Name4-bromo-2-(3-chlorohexan-2-yl)-1-fluorobenzene
SMILESCCCC(Cl)C(C)c1cc(Br)ccc1F
InChIInChI=1S/C12H15BrClF/c1-3-4-11(14)8(2)10-7-9(13)5-6-12(10)15/h5-8,11H,3-4H2,1-2H3
InChIKeyPKZOTTZVVLJHHI-UHFFFAOYSA-N
XLogP5.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.61
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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[1-(5-bromo-2-fluorophenyl)-3-methylhexyl]hydrazine
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3-(5-bromo-2-fluorophenyl)butane-1-thiol
CID 83933838
2-(4-bromo-2-fluorophenyl)hexan-3-amine
CID 83048380
1-(5-bromo-2-fluorophenyl)octan-1-amine
CID 114894454
2-(5-bromo-2-fluorophenyl)propan-1-ol
CID 82972861
1-(5-bromo-2-fluorophenyl)-2-methylbutan-1-amine
CID 79742752
1-(5-bromo-2-fluorophenyl)-2-ethoxypropan-1-amine
CID 79743200
4-bromo-2-(difluoromethyl)-1-fluorobenzene
CID 2761161
2-(5-bromo-2-fluorophenyl)pentan-3-one
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1-(5-bromo-2-fluorophenyl)-2-chloroethanol
CID 83001576

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-chlorohexan-2-yl)-1-fluorobenzene?
The IUPAC name of 4-bromo-2-(3-chlorohexan-2-yl)-1-fluorobenzene (CID 83051666) is 4-bromo-2-(3-chlorohexan-2-yl)-1-fluorobenzene.
What is the SMILES notation for 4-bromo-2-(3-chlorohexan-2-yl)-1-fluorobenzene?
The canonical SMILES for 4-bromo-2-(3-chlorohexan-2-yl)-1-fluorobenzene is CCCC(Cl)C(C)c1cc(Br)ccc1F.
What is the InChIKey of 4-bromo-2-(3-chlorohexan-2-yl)-1-fluorobenzene?
The InChIKey is PKZOTTZVVLJHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClF/c1-3-4-11(14)8(2)10-7-9(13)5-6-12(10)15/h5-8,11H,3-4H2,1-2H3.
What are the key properties of 4-bromo-2-(3-chlorohexan-2-yl)-1-fluorobenzene?
4-bromo-2-(3-chlorohexan-2-yl)-1-fluorobenzene has a molecular weight of 293.61 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-chlorohexan-2-yl)-1-fluorobenzene is sourced from PubChem (CID 83051666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).