1-bromo-3-(3-bromohexyl)-5-fluorobenzene

C12H15Br2F — CID 79709491

IUPAC1-bromo-3-(3-bromohexyl)-5-fluorobenzene
SMILESCCCC(Br)CCc1cc(F)cc(Br)c1
InChIInChI=1S/C12H15Br2F/c1-2-3-10(13)5-4-9-6-11(14)8-12(15)7-9/h6-8,10H,2-5H2,1H3
InChIKeyVBTHCEPOMVGATI-UHFFFAOYSA-N
MW338.06 g/mol
LogP5.08
Rot. Bonds5

About 1-bromo-3-(3-bromohexyl)-5-fluorobenzene

1-bromo-3-(3-bromohexyl)-5-fluorobenzene (PubChem CID 79709491) has the molecular formula C12H15Br2F and a molecular weight of 338.06 g/mol. Its IUPAC name is 1-bromo-3-(3-bromohexyl)-5-fluorobenzene.

Molecular Properties

Compound Name1-bromo-3-(3-bromohexyl)-5-fluorobenzene
PubChem CID79709491
Molecular FormulaC12H15Br2F
Molecular Weight338.06 g/mol
Exact Mass335.95
IUPAC Name1-bromo-3-(3-bromohexyl)-5-fluorobenzene
SMILESCCCC(Br)CCc1cc(F)cc(Br)c1
InChIInChI=1S/C12H15Br2F/c1-2-3-10(13)5-4-9-6-11(14)8-12(15)7-9/h6-8,10H,2-5H2,1H3
InChIKeyVBTHCEPOMVGATI-UHFFFAOYSA-N
XLogP5.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.06
LogP ≤ 55.08
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

1-(3-bromo-5-fluorophenyl)-4-methylpentan-3-amine
CID 79701954
3-bromo-5-(3-bromohexyl)pyridine
CID 104810133
6-(3-bromo-5-fluorophenyl)-N-methylhexan-3-amine
CID 79709363
2-(3-bromo-5-fluorophenyl)-N,N-dimethylethanamine
CID 171396178
6-(3-bromo-5-fluorophenyl)-N-ethyl-2-methylhexan-3-amine
CID 79709529
2-[(3-bromo-5-fluorophenyl)methyl]-N-ethylpentan-1-amine
CID 79708937
4-(3-bromo-5-fluorophenyl)-N-propylbutan-1-amine
CID 79709608
6-(3-bromo-5-fluorophenyl)-2,2-dimethylhexan-3-amine
CID 79709444
N-[3-(3-bromo-5-fluorophenyl)propyl]-2-methylpropan-1-amine
CID 79709252
N-[(3-bromo-5-fluorophenyl)methyl]-N-methylpentan-3-amine
CID 79706560
4-amino-1-(3-bromo-5-fluorophenyl)heptan-2-one
CID 116607811
N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine
CID 43248382

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3-bromohexyl)-5-fluorobenzene?
The IUPAC name of 1-bromo-3-(3-bromohexyl)-5-fluorobenzene (CID 79709491) is 1-bromo-3-(3-bromohexyl)-5-fluorobenzene.
What is the SMILES notation for 1-bromo-3-(3-bromohexyl)-5-fluorobenzene?
The canonical SMILES for 1-bromo-3-(3-bromohexyl)-5-fluorobenzene is CCCC(Br)CCc1cc(F)cc(Br)c1.
What is the InChIKey of 1-bromo-3-(3-bromohexyl)-5-fluorobenzene?
The InChIKey is VBTHCEPOMVGATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2F/c1-2-3-10(13)5-4-9-6-11(14)8-12(15)7-9/h6-8,10H,2-5H2,1H3.
What are the key properties of 1-bromo-3-(3-bromohexyl)-5-fluorobenzene?
1-bromo-3-(3-bromohexyl)-5-fluorobenzene has a molecular weight of 338.06 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3-bromohexyl)-5-fluorobenzene is sourced from PubChem (CID 79709491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).