4-bromo-2-(1-chloro-3,3-dimethylbutyl)-1-ethoxybenzene

C14H20BrClO — CID 55200436

IUPAC4-bromo-2-(1-chloro-3,3-dimethylbutyl)-1-ethoxybenzene
SMILESCCOc1ccc(Br)cc1C(Cl)CC(C)(C)C
InChIInChI=1S/C14H20BrClO/c1-5-17-13-7-6-10(15)8-11(13)12(16)9-14(2,3)4/h6-8,12H,5,9H2,1-4H3
InChIKeyWGDIMMPPPZDALZ-UHFFFAOYSA-N
MW319.67 g/mol
LogP5.56
Rot. Bonds4

About 4-bromo-2-(1-chloro-3,3-dimethylbutyl)-1-ethoxybenzene

4-bromo-2-(1-chloro-3,3-dimethylbutyl)-1-ethoxybenzene (PubChem CID 55200436) has the molecular formula C14H20BrClO and a molecular weight of 319.67 g/mol. Its IUPAC name is 4-bromo-2-(1-chloro-3,3-dimethylbutyl)-1-ethoxybenzene.

Molecular Properties

Compound Name4-bromo-2-(1-chloro-3,3-dimethylbutyl)-1-ethoxybenzene
PubChem CID55200436
Molecular FormulaC14H20BrClO
Molecular Weight319.67 g/mol
Exact Mass318.04
IUPAC Name4-bromo-2-(1-chloro-3,3-dimethylbutyl)-1-ethoxybenzene
SMILESCCOc1ccc(Br)cc1C(Cl)CC(C)(C)C
InChIInChI=1S/C14H20BrClO/c1-5-17-13-7-6-10(15)8-11(13)12(16)9-14(2,3)4/h6-8,12H,5,9H2,1-4H3
InChIKeyWGDIMMPPPZDALZ-UHFFFAOYSA-N
XLogP5.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.67
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(1-chlorooctyl)-1-ethoxybenzene
CID 63434571
4-bromo-2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1-ethoxybenzene
CID 63434482
1-(5-bromo-2-ethoxyphenyl)-3,5,5-trimethylhexan-1-amine
CID 43311377
1-(5-bromo-2-ethoxyphenyl)-1-chloropropan-2-one
CID 131321559
1-(5-bromo-2-ethoxyphenyl)propan-1-amine
CID 43243938
4-bromo-1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene
CID 63434442
4-bromo-2-[chloro-(4-methylphenyl)methyl]-1-ethoxybenzene
CID 63434314
(1S)-1-(5-bromo-2-ethoxyphenyl)propan-1-amine;hydrochloride
CID 171226068
2-bromo-5-[(5-bromo-2-ethoxyphenyl)-chloromethyl]furan
CID 63434186
(3S)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171241804
(5-bromo-2-ethoxyphenyl)-(4-bromophenyl)methanol
CID 61081643
4-bromo-2-(1-bromo-3,3-dimethylbutyl)-1-methoxybenzene
CID 63435538

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1-chloro-3,3-dimethylbutyl)-1-ethoxybenzene?
The IUPAC name of 4-bromo-2-(1-chloro-3,3-dimethylbutyl)-1-ethoxybenzene (CID 55200436) is 4-bromo-2-(1-chloro-3,3-dimethylbutyl)-1-ethoxybenzene.
What is the SMILES notation for 4-bromo-2-(1-chloro-3,3-dimethylbutyl)-1-ethoxybenzene?
The canonical SMILES for 4-bromo-2-(1-chloro-3,3-dimethylbutyl)-1-ethoxybenzene is CCOc1ccc(Br)cc1C(Cl)CC(C)(C)C.
What is the InChIKey of 4-bromo-2-(1-chloro-3,3-dimethylbutyl)-1-ethoxybenzene?
The InChIKey is WGDIMMPPPZDALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClO/c1-5-17-13-7-6-10(15)8-11(13)12(16)9-14(2,3)4/h6-8,12H,5,9H2,1-4H3.
What are the key properties of 4-bromo-2-(1-chloro-3,3-dimethylbutyl)-1-ethoxybenzene?
4-bromo-2-(1-chloro-3,3-dimethylbutyl)-1-ethoxybenzene has a molecular weight of 319.67 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1-chloro-3,3-dimethylbutyl)-1-ethoxybenzene is sourced from PubChem (CID 55200436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).