4-bromo-2-(1-chloro-2-cyclobutylethyl)-1-methoxybenzene

C13H16BrClO — CID 103165554

IUPAC4-bromo-2-(1-chloro-2-cyclobutylethyl)-1-methoxybenzene
SMILESCOc1ccc(Br)cc1C(Cl)CC1CCC1
InChIInChI=1S/C13H16BrClO/c1-16-13-6-5-10(14)8-11(13)12(15)7-9-3-2-4-9/h5-6,8-9,12H,2-4,7H2,1H3
InChIKeyDOCKDWONVYPIHM-UHFFFAOYSA-N
MW303.63 g/mol
LogP4.93
Rot. Bonds4

About 4-bromo-2-(1-chloro-2-cyclobutylethyl)-1-methoxybenzene

4-bromo-2-(1-chloro-2-cyclobutylethyl)-1-methoxybenzene (PubChem CID 103165554) has the molecular formula C13H16BrClO and a molecular weight of 303.63 g/mol. Its IUPAC name is 4-bromo-2-(1-chloro-2-cyclobutylethyl)-1-methoxybenzene.

Molecular Properties

Compound Name4-bromo-2-(1-chloro-2-cyclobutylethyl)-1-methoxybenzene
PubChem CID103165554
Molecular FormulaC13H16BrClO
Molecular Weight303.63 g/mol
Exact Mass302.01
IUPAC Name4-bromo-2-(1-chloro-2-cyclobutylethyl)-1-methoxybenzene
SMILESCOc1ccc(Br)cc1C(Cl)CC1CCC1
InChIInChI=1S/C13H16BrClO/c1-16-13-6-5-10(14)8-11(13)12(15)7-9-3-2-4-9/h5-6,8-9,12H,2-4,7H2,1H3
InChIKeyDOCKDWONVYPIHM-UHFFFAOYSA-N
XLogP4.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.63
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-bromo-2-(1-chloro-2-cyclobutylethyl)-1-methoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-chloro-2-cyclobutylethyl)-1-methoxy-4-methylbenzene
CID 103165692
2-(1-chloro-2-cyclopentylethyl)-1,4-dimethoxybenzene
CID 63429282
1-bromo-2-(1-chloro-2-cyclopentylethyl)-4,5-dimethoxybenzene
CID 63432125
4-bromo-2-(1-bromo-3-cyclopentylpropyl)-1-methoxybenzene
CID 63435537
4-bromo-2-(2-chloro-1-cyclopropylethyl)-1-methoxybenzene
CID 82094246
1-(5-bromo-2-methoxyphenyl)-3-cyclobutylpropan-2-ol
CID 103169906
4-bromo-2-[(4-butylcyclohexyl)-chloromethyl]-1-methoxybenzene
CID 63427364
1-(5-bromo-2-methoxyphenyl)-3-cyclopentyl-N-methylpropan-1-amine
CID 43480073
3-[(5-bromo-2-methoxyphenyl)-chloromethyl]oxane
CID 63015273
1,4-dibromo-2-[(5-bromo-2-methoxyphenyl)-chloromethyl]benzene
CID 114374882
1-(5-bromo-2-methoxyphenyl)-N-(1-cyclopropylethyl)-N-methylethane-1,2-diamine
CID 43568967
N-[(5-bromo-2-methoxyphenyl)-cyclobutylmethyl]propan-1-amine
CID 43493938

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1-chloro-2-cyclobutylethyl)-1-methoxybenzene?
The IUPAC name of 4-bromo-2-(1-chloro-2-cyclobutylethyl)-1-methoxybenzene (CID 103165554) is 4-bromo-2-(1-chloro-2-cyclobutylethyl)-1-methoxybenzene.
What is the SMILES notation for 4-bromo-2-(1-chloro-2-cyclobutylethyl)-1-methoxybenzene?
The canonical SMILES for 4-bromo-2-(1-chloro-2-cyclobutylethyl)-1-methoxybenzene is COc1ccc(Br)cc1C(Cl)CC1CCC1.
What is the InChIKey of 4-bromo-2-(1-chloro-2-cyclobutylethyl)-1-methoxybenzene?
The InChIKey is DOCKDWONVYPIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO/c1-16-13-6-5-10(14)8-11(13)12(15)7-9-3-2-4-9/h5-6,8-9,12H,2-4,7H2,1H3.
What are the key properties of 4-bromo-2-(1-chloro-2-cyclobutylethyl)-1-methoxybenzene?
4-bromo-2-(1-chloro-2-cyclobutylethyl)-1-methoxybenzene has a molecular weight of 303.63 g/mol, XLogP of 4.93, 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-2-cyclobutylethyl)-1-methoxybenzene is sourced from PubChem (CID 103165554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).