1-(1-bromo-3,5,5-trimethylhexyl)-2-chloro-4,5-difluorobenzene

C15H20BrClF2 — CID 107477589

IUPAC1-(1-bromo-3,5,5-trimethylhexyl)-2-chloro-4,5-difluorobenzene
SMILESCC(CC(Br)c1cc(F)c(F)cc1Cl)CC(C)(C)C
InChIInChI=1S/C15H20BrClF2/c1-9(8-15(2,3)4)5-11(16)10-6-13(18)14(19)7-12(10)17/h6-7,9,11H,5,8H2,1-4H3
InChIKeyJQWIZWOYNQQIHK-UHFFFAOYSA-N
MW353.68 g/mol
LogP6.52
Rot. Bonds4

About 1-(1-bromo-3,5,5-trimethylhexyl)-2-chloro-4,5-difluorobenzene

1-(1-bromo-3,5,5-trimethylhexyl)-2-chloro-4,5-difluorobenzene (PubChem CID 107477589) has the molecular formula C15H20BrClF2 and a molecular weight of 353.68 g/mol. Its IUPAC name is 1-(1-bromo-3,5,5-trimethylhexyl)-2-chloro-4,5-difluorobenzene.

Molecular Properties

Compound Name1-(1-bromo-3,5,5-trimethylhexyl)-2-chloro-4,5-difluorobenzene
PubChem CID107477589
Molecular FormulaC15H20BrClF2
Molecular Weight353.68 g/mol
Exact Mass352.04
IUPAC Name1-(1-bromo-3,5,5-trimethylhexyl)-2-chloro-4,5-difluorobenzene
SMILESCC(CC(Br)c1cc(F)c(F)cc1Cl)CC(C)(C)C
InChIInChI=1S/C15H20BrClF2/c1-9(8-15(2,3)4)5-11(16)10-6-13(18)14(19)7-12(10)17/h6-7,9,11H,5,8H2,1-4H3
InChIKeyJQWIZWOYNQQIHK-UHFFFAOYSA-N
XLogP6.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.68
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4,5-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine
CID 107476446
1-(2-chloro-4,5-difluorophenyl)-3,3-dimethylbutan-1-amine
CID 103852510
1-bromo-2-chloro-4-(1-chloro-3,5,5-trimethylhexyl)-5-fluorobenzene
CID 105399637
1-(2-chloro-5-fluorophenyl)-3,5,5-trimethylhexan-1-amine
CID 105397495
1-(1-bromo-3,5,5-trimethylhexyl)-4-propan-2-ylbenzene
CID 63443331
1-bromo-2-(1-bromo-3,5,5-trimethylhexyl)-4,5-dimethoxybenzene
CID 63440778
1-(2-chloro-4,5-difluorophenyl)-2,2-dimethylpropan-1-ol
CID 107477055
1-(2-chloro-4,5-difluorophenyl)-3-methylpentan-1-ol
CID 107477075
1-chloro-2-(1-chloro-2-methylpropyl)-4,5-difluorobenzene
CID 107477429
1-(2,4-dichlorophenyl)-3,5,5-trimethyl-N-propylhexan-1-amine
CID 63501748
1-(1-bromo-3,5,5-trimethylhexyl)-4-tert-butylbenzene
CID 63439885
1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-ol
CID 107477160

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-3,5,5-trimethylhexyl)-2-chloro-4,5-difluorobenzene?
The IUPAC name of 1-(1-bromo-3,5,5-trimethylhexyl)-2-chloro-4,5-difluorobenzene (CID 107477589) is 1-(1-bromo-3,5,5-trimethylhexyl)-2-chloro-4,5-difluorobenzene.
What is the SMILES notation for 1-(1-bromo-3,5,5-trimethylhexyl)-2-chloro-4,5-difluorobenzene?
The canonical SMILES for 1-(1-bromo-3,5,5-trimethylhexyl)-2-chloro-4,5-difluorobenzene is CC(CC(Br)c1cc(F)c(F)cc1Cl)CC(C)(C)C.
What is the InChIKey of 1-(1-bromo-3,5,5-trimethylhexyl)-2-chloro-4,5-difluorobenzene?
The InChIKey is JQWIZWOYNQQIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClF2/c1-9(8-15(2,3)4)5-11(16)10-6-13(18)14(19)7-12(10)17/h6-7,9,11H,5,8H2,1-4H3.
What are the key properties of 1-(1-bromo-3,5,5-trimethylhexyl)-2-chloro-4,5-difluorobenzene?
1-(1-bromo-3,5,5-trimethylhexyl)-2-chloro-4,5-difluorobenzene has a molecular weight of 353.68 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-3,5,5-trimethylhexyl)-2-chloro-4,5-difluorobenzene is sourced from PubChem (CID 107477589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).