2-(4-bromo-5-methylhexyl)-1,4-difluorobenzene

C13H17BrF2 — CID 64509441

IUPAC2-(4-bromo-5-methylhexyl)-1,4-difluorobenzene
SMILESCC(C)C(Br)CCCc1cc(F)ccc1F
InChIInChI=1S/C13H17BrF2/c1-9(2)12(14)5-3-4-10-8-11(15)6-7-13(10)16/h6-9,12H,3-5H2,1-2H3
InChIKeyPNLXDJOFPZQKOF-UHFFFAOYSA-N
MW291.18 g/mol
LogP4.71
Rot. Bonds5

About 2-(4-bromo-5-methylhexyl)-1,4-difluorobenzene

2-(4-bromo-5-methylhexyl)-1,4-difluorobenzene (PubChem CID 64509441) has the molecular formula C13H17BrF2 and a molecular weight of 291.18 g/mol. Its IUPAC name is 2-(4-bromo-5-methylhexyl)-1,4-difluorobenzene.

Molecular Properties

Compound Name2-(4-bromo-5-methylhexyl)-1,4-difluorobenzene
PubChem CID64509441
Molecular FormulaC13H17BrF2
Molecular Weight291.18 g/mol
Exact Mass290.05
IUPAC Name2-(4-bromo-5-methylhexyl)-1,4-difluorobenzene
SMILESCC(C)C(Br)CCCc1cc(F)ccc1F
InChIInChI=1S/C13H17BrF2/c1-9(2)12(14)5-3-4-10-8-11(15)6-7-13(10)16/h6-9,12H,3-5H2,1-2H3
InChIKeyPNLXDJOFPZQKOF-UHFFFAOYSA-N
XLogP4.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.18
LogP ≤ 54.71
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
1-(4-bromo-5-methylhexyl)-4-chloro-2-fluorobenzene
CID 114860163
5-(2,5-difluorophenyl)-N-methylpentan-2-amine
CID 64502622
5-(2,5-difluorophenyl)pentane-2,3-diol
CID 83936139
2-(3-bromo-2-methylpentyl)-1,4-difluorobenzene
CID 63560139
N-[2-(2,5-difluorophenyl)ethyl]-3-methylbutan-2-amine
CID 115726285
2-(3-bromo-3-phenylpropyl)-1,4-difluorobenzene
CID 55192833
2-bromo-1-(4-bromopentyl)-4-fluorobenzene
CID 64508019
2-(4-bromo-5,5-dimethylhexyl)-1-chloro-4-fluorobenzene
CID 102620538
2-(4-bromo-5-methylhexyl)-1-methoxy-4-methylbenzene
CID 64509437
5-(5-bromo-2-fluorophenyl)pentan-2-ol
CID 64514586
1,4-difluoro-2-(propan-2-yloxymethyl)benzene
CID 58479340

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methylhexyl)-1,4-difluorobenzene?
The IUPAC name of 2-(4-bromo-5-methylhexyl)-1,4-difluorobenzene (CID 64509441) is 2-(4-bromo-5-methylhexyl)-1,4-difluorobenzene.
What is the SMILES notation for 2-(4-bromo-5-methylhexyl)-1,4-difluorobenzene?
The canonical SMILES for 2-(4-bromo-5-methylhexyl)-1,4-difluorobenzene is CC(C)C(Br)CCCc1cc(F)ccc1F.
What is the InChIKey of 2-(4-bromo-5-methylhexyl)-1,4-difluorobenzene?
The InChIKey is PNLXDJOFPZQKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2/c1-9(2)12(14)5-3-4-10-8-11(15)6-7-13(10)16/h6-9,12H,3-5H2,1-2H3.
What are the key properties of 2-(4-bromo-5-methylhexyl)-1,4-difluorobenzene?
2-(4-bromo-5-methylhexyl)-1,4-difluorobenzene has a molecular weight of 291.18 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methylhexyl)-1,4-difluorobenzene is sourced from PubChem (CID 64509441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).