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

C13H17BrClF — CID 114860163

IUPAC1-(4-bromo-5-methylhexyl)-4-chloro-2-fluorobenzene
SMILESCC(C)C(Br)CCCc1ccc(Cl)cc1F
InChIInChI=1S/C13H17BrClF/c1-9(2)12(14)5-3-4-10-6-7-11(15)8-13(10)16/h6-9,12H,3-5H2,1-2H3
InChIKeyFYBFHEHPODBKCE-UHFFFAOYSA-N
MW307.63 g/mol
LogP5.22
Rot. Bonds5

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

1-(4-bromo-5-methylhexyl)-4-chloro-2-fluorobenzene (PubChem CID 114860163) has the molecular formula C13H17BrClF and a molecular weight of 307.63 g/mol. Its IUPAC name is 1-(4-bromo-5-methylhexyl)-4-chloro-2-fluorobenzene.

Molecular Properties

Compound Name1-(4-bromo-5-methylhexyl)-4-chloro-2-fluorobenzene
PubChem CID114860163
Molecular FormulaC13H17BrClF
Molecular Weight307.63 g/mol
Exact Mass306.02
IUPAC Name1-(4-bromo-5-methylhexyl)-4-chloro-2-fluorobenzene
SMILESCC(C)C(Br)CCCc1ccc(Cl)cc1F
InChIInChI=1S/C13H17BrClF/c1-9(2)12(14)5-3-4-10-6-7-11(15)8-13(10)16/h6-9,12H,3-5H2,1-2H3
InChIKeyFYBFHEHPODBKCE-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

1-(4-bromo-5-methylhexyl)-2-chloro-4-fluorobenzene
CID 64506305
2-(4-bromo-5-methylhexyl)-1,4-difluorobenzene
CID 64509441
1-(4-bromo-4-phenylbutyl)-4-chloro-2-fluorobenzene
CID 114860167
6-(4-chloro-2-fluorophenyl)-N-methylhexan-3-amine
CID 114860039
1-(4-chloro-2-fluorophenyl)-N-methylheptan-4-amine
CID 114860033
4-(4-chloro-2-fluorophenyl)-1-phenylbutan-1-ol
CID 114860116
3-(4-chloro-2-fluorophenyl)propan-1-ol
CID 53425229
1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-2-fluorobenzene
CID 114862007
6-(4-bromo-2-fluorophenyl)-2-methylhexan-3-ol
CID 64515603
4-chloro-2-(4-chloro-5,5-dimethylhexyl)-1-fluorobenzene
CID 103050556
N-tert-butyl-4-(4-chloro-2-fluorophenyl)-2-methylbutan-1-amine
CID 114860063
5-(2,4-difluorophenyl)pentan-2-ol
CID 64516740

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-methylhexyl)-4-chloro-2-fluorobenzene?
The IUPAC name of 1-(4-bromo-5-methylhexyl)-4-chloro-2-fluorobenzene (CID 114860163) is 1-(4-bromo-5-methylhexyl)-4-chloro-2-fluorobenzene.
What is the SMILES notation for 1-(4-bromo-5-methylhexyl)-4-chloro-2-fluorobenzene?
The canonical SMILES for 1-(4-bromo-5-methylhexyl)-4-chloro-2-fluorobenzene is CC(C)C(Br)CCCc1ccc(Cl)cc1F.
What is the InChIKey of 1-(4-bromo-5-methylhexyl)-4-chloro-2-fluorobenzene?
The InChIKey is FYBFHEHPODBKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClF/c1-9(2)12(14)5-3-4-10-6-7-11(15)8-13(10)16/h6-9,12H,3-5H2,1-2H3.
What are the key properties of 1-(4-bromo-5-methylhexyl)-4-chloro-2-fluorobenzene?
1-(4-bromo-5-methylhexyl)-4-chloro-2-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)-4-chloro-2-fluorobenzene is sourced from PubChem (CID 114860163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).