4-bromo-2-(4-chloro-2-methylbutan-2-yl)-1-ethoxybenzene

C13H18BrClO — CID 79838502

IUPAC4-bromo-2-(4-chloro-2-methylbutan-2-yl)-1-ethoxybenzene
SMILESCCOc1ccc(Br)cc1C(C)(C)CCCl
InChIInChI=1S/C13H18BrClO/c1-4-16-12-6-5-10(14)9-11(12)13(2,3)7-8-15/h5-6,9H,4,7-8H2,1-3H3
InChIKeyTVTFCVBLFRFQER-UHFFFAOYSA-N
MW305.64 g/mol
LogP4.75
Rot. Bonds5

About 4-bromo-2-(4-chloro-2-methylbutan-2-yl)-1-ethoxybenzene

4-bromo-2-(4-chloro-2-methylbutan-2-yl)-1-ethoxybenzene (PubChem CID 79838502) has the molecular formula C13H18BrClO and a molecular weight of 305.64 g/mol. Its IUPAC name is 4-bromo-2-(4-chloro-2-methylbutan-2-yl)-1-ethoxybenzene.

Molecular Properties

Compound Name4-bromo-2-(4-chloro-2-methylbutan-2-yl)-1-ethoxybenzene
PubChem CID79838502
Molecular FormulaC13H18BrClO
Molecular Weight305.64 g/mol
Exact Mass304.02
IUPAC Name4-bromo-2-(4-chloro-2-methylbutan-2-yl)-1-ethoxybenzene
SMILESCCOc1ccc(Br)cc1C(C)(C)CCCl
InChIInChI=1S/C13H18BrClO/c1-4-16-12-6-5-10(14)9-11(12)13(2,3)7-8-15/h5-6,9H,4,7-8H2,1-3H3
InChIKeyTVTFCVBLFRFQER-UHFFFAOYSA-N
XLogP4.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.64
LogP ≤ 54.75
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

3-(5-bromo-2-ethoxyphenyl)-N-ethyl-3-methylbutan-1-amine
CID 79829866
4-(4-chloro-2-methylbutan-2-yl)-1,2-diethoxybenzene
CID 79838006
4-bromo-2-tert-butyl-1-propoxybenzene
CID 22619457
4-bromo-2-(1-chloro-3,3-dimethylbutyl)-1-ethoxybenzene
CID 55200436
4-bromo-1-ethoxy-2-iodobenzene
CID 81479588
1-(4-bromo-2-chlorophenyl)-1-(2-ethoxyphenyl)ethanol
CID 82780069
(1S)-1-(5-bromo-2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine
CID 171226083
1-(5-bromo-2-ethoxyphenyl)-4-chlorobutan-1-one
CID 82051152
4-bromo-2-(chloromethyl)-1-(2-ethoxyphenoxy)benzene
CID 114061651
4-(5-bromo-2-ethoxyphenyl)-N,2,2-trimethylbutan-1-amine
CID 65306198
ethane;ethyl 2-[4-bromo-2-(trifluoromethyl)phenoxy]acetate
CID 154670957
4-bromo-1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene
CID 63434442

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-chloro-2-methylbutan-2-yl)-1-ethoxybenzene?
The IUPAC name of 4-bromo-2-(4-chloro-2-methylbutan-2-yl)-1-ethoxybenzene (CID 79838502) is 4-bromo-2-(4-chloro-2-methylbutan-2-yl)-1-ethoxybenzene.
What is the SMILES notation for 4-bromo-2-(4-chloro-2-methylbutan-2-yl)-1-ethoxybenzene?
The canonical SMILES for 4-bromo-2-(4-chloro-2-methylbutan-2-yl)-1-ethoxybenzene is CCOc1ccc(Br)cc1C(C)(C)CCCl.
What is the InChIKey of 4-bromo-2-(4-chloro-2-methylbutan-2-yl)-1-ethoxybenzene?
The InChIKey is TVTFCVBLFRFQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClO/c1-4-16-12-6-5-10(14)9-11(12)13(2,3)7-8-15/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 4-bromo-2-(4-chloro-2-methylbutan-2-yl)-1-ethoxybenzene?
4-bromo-2-(4-chloro-2-methylbutan-2-yl)-1-ethoxybenzene has a molecular weight of 305.64 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-chloro-2-methylbutan-2-yl)-1-ethoxybenzene is sourced from PubChem (CID 79838502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).