1-bromo-2-(1-chloro-2-ethylbutyl)-4,5-diethoxybenzene

C16H24BrClO2 — CID 63433283

IUPAC1-bromo-2-(1-chloro-2-ethylbutyl)-4,5-diethoxybenzene
SMILESCCOc1cc(Br)c(C(Cl)C(CC)CC)cc1OCC
InChIInChI=1S/C16H24BrClO2/c1-5-11(6-2)16(18)12-9-14(19-7-3)15(20-8-4)10-13(12)17/h9-11,16H,5-8H2,1-4H3
InChIKeyBOALQFUHDBQXJJ-UHFFFAOYSA-N
MW363.72 g/mol
LogP5.96
Rot. Bonds8

About 1-bromo-2-(1-chloro-2-ethylbutyl)-4,5-diethoxybenzene

1-bromo-2-(1-chloro-2-ethylbutyl)-4,5-diethoxybenzene (PubChem CID 63433283) has the molecular formula C16H24BrClO2 and a molecular weight of 363.72 g/mol. Its IUPAC name is 1-bromo-2-(1-chloro-2-ethylbutyl)-4,5-diethoxybenzene.

Molecular Properties

Compound Name1-bromo-2-(1-chloro-2-ethylbutyl)-4,5-diethoxybenzene
PubChem CID63433283
Molecular FormulaC16H24BrClO2
Molecular Weight363.72 g/mol
Exact Mass362.06
IUPAC Name1-bromo-2-(1-chloro-2-ethylbutyl)-4,5-diethoxybenzene
SMILESCCOc1cc(Br)c(C(Cl)C(CC)CC)cc1OCC
InChIInChI=1S/C16H24BrClO2/c1-5-11(6-2)16(18)12-9-14(19-7-3)15(20-8-4)10-13(12)17/h9-11,16H,5-8H2,1-4H3
InChIKeyBOALQFUHDBQXJJ-UHFFFAOYSA-N
XLogP5.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.72
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-(1-chloro-3-methylbutyl)-4,5-diethoxybenzene
CID 63432715
(1R)-1-(2-bromo-4,5-diethoxyphenyl)propan-1-amine
CID 82759031
4-(1-chloro-2-ethylbutyl)-1,2-diethoxybenzene
CID 55199459
1-bromo-2-(1-bromo-2,2-difluoroethyl)-4,5-diethoxybenzene
CID 103514520
3-[(2-bromo-4,5-diethoxyphenyl)-chloromethyl]furan
CID 63433198
1-bromo-4,5-diethoxy-2-iodobenzene
CID 81479058
(2-bromo-4,5-diethoxyphenyl)-cyclopropylmethanamine
CID 4661374
1-bromo-2-(1-bromohexyl)-4,5-diethoxybenzene
CID 63441595
N-[(2-bromo-4,5-diethoxyphenyl)-cyclopropylmethyl]ethanamine
CID 43492609
1-(2-bromo-4,5-diethoxyphenyl)-2-methyl-N-propylpropan-1-amine
CID 43497418
1-bromo-2-(1-bromo-2-methylsulfonylpropyl)-4,5-diethoxybenzene
CID 104521513
2-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene
CID 63441726

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(1-chloro-2-ethylbutyl)-4,5-diethoxybenzene?
The IUPAC name of 1-bromo-2-(1-chloro-2-ethylbutyl)-4,5-diethoxybenzene (CID 63433283) is 1-bromo-2-(1-chloro-2-ethylbutyl)-4,5-diethoxybenzene.
What is the SMILES notation for 1-bromo-2-(1-chloro-2-ethylbutyl)-4,5-diethoxybenzene?
The canonical SMILES for 1-bromo-2-(1-chloro-2-ethylbutyl)-4,5-diethoxybenzene is CCOc1cc(Br)c(C(Cl)C(CC)CC)cc1OCC.
What is the InChIKey of 1-bromo-2-(1-chloro-2-ethylbutyl)-4,5-diethoxybenzene?
The InChIKey is BOALQFUHDBQXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrClO2/c1-5-11(6-2)16(18)12-9-14(19-7-3)15(20-8-4)10-13(12)17/h9-11,16H,5-8H2,1-4H3.
What are the key properties of 1-bromo-2-(1-chloro-2-ethylbutyl)-4,5-diethoxybenzene?
1-bromo-2-(1-chloro-2-ethylbutyl)-4,5-diethoxybenzene has a molecular weight of 363.72 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(1-chloro-2-ethylbutyl)-4,5-diethoxybenzene is sourced from PubChem (CID 63433283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).