1-(4-bromo-5-methylhexyl)-2-chloro-4-fluorobenzene

C13H17BrClF — CID 64506305

IUPAC1-(4-bromo-5-methylhexyl)-2-chloro-4-fluorobenzene
SMILESCC(C)C(Br)CCCc1ccc(F)cc1Cl
InChIInChI=1S/C13H17BrClF/c1-9(2)12(14)5-3-4-10-6-7-11(16)8-13(10)15/h6-9,12H,3-5H2,1-2H3
InChIKeyHVYSXROPDZYMSR-UHFFFAOYSA-N
MW307.63 g/mol
LogP5.22
Rot. Bonds5

About 1-(4-bromo-5-methylhexyl)-2-chloro-4-fluorobenzene

1-(4-bromo-5-methylhexyl)-2-chloro-4-fluorobenzene (PubChem CID 64506305) has the molecular formula C13H17BrClF and a molecular weight of 307.63 g/mol. Its IUPAC name is 1-(4-bromo-5-methylhexyl)-2-chloro-4-fluorobenzene.

Molecular Properties

Compound Name1-(4-bromo-5-methylhexyl)-2-chloro-4-fluorobenzene
PubChem CID64506305
Molecular FormulaC13H17BrClF
Molecular Weight307.63 g/mol
Exact Mass306.02
IUPAC Name1-(4-bromo-5-methylhexyl)-2-chloro-4-fluorobenzene
SMILESCC(C)C(Br)CCCc1ccc(F)cc1Cl
InChIInChI=1S/C13H17BrClF/c1-9(2)12(14)5-3-4-10-6-7-11(16)8-13(10)15/h6-9,12H,3-5H2,1-2H3
InChIKeyHVYSXROPDZYMSR-UHFFFAOYSA-N
XLogP5.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.63
LogP ≤ 55.22
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

6-(2-chloro-4-fluorophenyl)-2-methylhexan-3-amine
CID 64505816
2-(4-bromo-5-methylhexyl)-1,4-difluorobenzene
CID 64509441
1-(4-bromo-5-methylhexyl)-4-chloro-2-fluorobenzene
CID 114860163
2-chloro-1-(4-chloroheptyl)-4-fluorobenzene
CID 64516631
2-chloro-1-(3-chloro-4,4-dimethylpentyl)-4-fluorobenzene
CID 63460741
2-(4-bromo-5,5-dimethylhexyl)-1-chloro-4-fluorobenzene
CID 102620538
1-(3-bromo-4-methoxybutyl)-2-chloro-4-fluorobenzene
CID 62321153
3-(2-chloro-4-fluorophenyl)propan-1-amine;hydrochloride
CID 75366828
2-bromo-1-(4-bromopentyl)-4-fluorobenzene
CID 64508019
2-(4-bromohexyl)-1-chloro-4-fluorobenzene
CID 102620535
6-(2-chloro-5-fluorophenyl)-2-methylhexan-3-amine
CID 102620442
1-(2-chloro-4-fluorophenyl)-4-methylpentan-3-one
CID 43175852

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-methylhexyl)-2-chloro-4-fluorobenzene?
The IUPAC name of 1-(4-bromo-5-methylhexyl)-2-chloro-4-fluorobenzene (CID 64506305) is 1-(4-bromo-5-methylhexyl)-2-chloro-4-fluorobenzene.
What is the SMILES notation for 1-(4-bromo-5-methylhexyl)-2-chloro-4-fluorobenzene?
The canonical SMILES for 1-(4-bromo-5-methylhexyl)-2-chloro-4-fluorobenzene is CC(C)C(Br)CCCc1ccc(F)cc1Cl.
What is the InChIKey of 1-(4-bromo-5-methylhexyl)-2-chloro-4-fluorobenzene?
The InChIKey is HVYSXROPDZYMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClF/c1-9(2)12(14)5-3-4-10-6-7-11(16)8-13(10)15/h6-9,12H,3-5H2,1-2H3.
What are the key properties of 1-(4-bromo-5-methylhexyl)-2-chloro-4-fluorobenzene?
1-(4-bromo-5-methylhexyl)-2-chloro-4-fluorobenzene has a molecular weight of 307.63 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-methylhexyl)-2-chloro-4-fluorobenzene is sourced from PubChem (CID 64506305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).