2-(4-bromo-5,5-dimethylhexyl)-1-chloro-4-fluorobenzene

C14H19BrClF — CID 102620538

IUPAC2-(4-bromo-5,5-dimethylhexyl)-1-chloro-4-fluorobenzene
SMILESCC(C)(C)C(Br)CCCc1cc(F)ccc1Cl
InChIInChI=1S/C14H19BrClF/c1-14(2,3)13(15)6-4-5-10-9-11(17)7-8-12(10)16/h7-9,13H,4-6H2,1-3H3
InChIKeyQZLGACNCLKVNQJ-UHFFFAOYSA-N
MW321.66 g/mol
LogP5.61
Rot. Bonds4

About 2-(4-bromo-5,5-dimethylhexyl)-1-chloro-4-fluorobenzene

2-(4-bromo-5,5-dimethylhexyl)-1-chloro-4-fluorobenzene (PubChem CID 102620538) has the molecular formula C14H19BrClF and a molecular weight of 321.66 g/mol. Its IUPAC name is 2-(4-bromo-5,5-dimethylhexyl)-1-chloro-4-fluorobenzene.

Molecular Properties

Compound Name2-(4-bromo-5,5-dimethylhexyl)-1-chloro-4-fluorobenzene
PubChem CID102620538
Molecular FormulaC14H19BrClF
Molecular Weight321.66 g/mol
Exact Mass320.03
IUPAC Name2-(4-bromo-5,5-dimethylhexyl)-1-chloro-4-fluorobenzene
SMILESCC(C)(C)C(Br)CCCc1cc(F)ccc1Cl
InChIInChI=1S/C14H19BrClF/c1-14(2,3)13(15)6-4-5-10-9-11(17)7-8-12(10)16/h7-9,13H,4-6H2,1-3H3
InChIKeyQZLGACNCLKVNQJ-UHFFFAOYSA-N
XLogP5.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.66
LogP ≤ 55.61
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

2-(4-bromohexyl)-1-chloro-4-fluorobenzene
CID 102620535
6-(2-chloro-5-fluorophenyl)-2-methylhexan-3-amine
CID 102620442
1-(4-bromo-5-methylhexyl)-2-chloro-4-fluorobenzene
CID 64506305
1-chloro-2-(3-chlorobutyl)-4-fluorobenzene
CID 105395959
4-(2-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine
CID 102620448
2-(4-bromo-5-methylhexyl)-1,4-difluorobenzene
CID 64509441
1-(2-chloro-5-fluorophenyl)-3-methylbutane-2,3-diol
CID 103449198
1-(2-chloro-5-fluorophenyl)-N-methylpentan-3-amine
CID 105395903
6-(2-chloro-4-fluorophenyl)-2-methylhexan-3-amine
CID 64505816
3-bromo-N-[(2-chloro-5-fluorophenyl)methyl]-N-methylbutan-1-amine
CID 102620239
2-chloro-1-(3-chloro-4,4-dimethylpentyl)-4-fluorobenzene
CID 63460741
6-(5-fluoro-2-methylphenyl)-N,2,2-trimethylhexan-3-amine
CID 105375532

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5,5-dimethylhexyl)-1-chloro-4-fluorobenzene?
The IUPAC name of 2-(4-bromo-5,5-dimethylhexyl)-1-chloro-4-fluorobenzene (CID 102620538) is 2-(4-bromo-5,5-dimethylhexyl)-1-chloro-4-fluorobenzene.
What is the SMILES notation for 2-(4-bromo-5,5-dimethylhexyl)-1-chloro-4-fluorobenzene?
The canonical SMILES for 2-(4-bromo-5,5-dimethylhexyl)-1-chloro-4-fluorobenzene is CC(C)(C)C(Br)CCCc1cc(F)ccc1Cl.
What is the InChIKey of 2-(4-bromo-5,5-dimethylhexyl)-1-chloro-4-fluorobenzene?
The InChIKey is QZLGACNCLKVNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClF/c1-14(2,3)13(15)6-4-5-10-9-11(17)7-8-12(10)16/h7-9,13H,4-6H2,1-3H3.
What are the key properties of 2-(4-bromo-5,5-dimethylhexyl)-1-chloro-4-fluorobenzene?
2-(4-bromo-5,5-dimethylhexyl)-1-chloro-4-fluorobenzene has a molecular weight of 321.66 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5,5-dimethylhexyl)-1-chloro-4-fluorobenzene is sourced from PubChem (CID 102620538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).