1-(bromomethyl)-3-chloro-2-[(4-ethylphenyl)methoxy]benzene

C16H16BrClO — CID 112613813

IUPAC1-(bromomethyl)-3-chloro-2-[(4-ethylphenyl)methoxy]benzene
SMILESCCc1ccc(COc2c(Cl)cccc2CBr)cc1
InChIInChI=1S/C16H16BrClO/c1-2-12-6-8-13(9-7-12)11-19-16-14(10-17)4-3-5-15(16)18/h3-9H,2,10-11H2,1H3
InChIKeyUMGKXPICTYAYOL-UHFFFAOYSA-N
MW339.66 g/mol
LogP5.38
Rot. Bonds5

About 1-(bromomethyl)-3-chloro-2-[(4-ethylphenyl)methoxy]benzene

1-(bromomethyl)-3-chloro-2-[(4-ethylphenyl)methoxy]benzene (PubChem CID 112613813) has the molecular formula C16H16BrClO and a molecular weight of 339.66 g/mol. Its IUPAC name is 1-(bromomethyl)-3-chloro-2-[(4-ethylphenyl)methoxy]benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-chloro-2-[(4-ethylphenyl)methoxy]benzene
PubChem CID112613813
Molecular FormulaC16H16BrClO
Molecular Weight339.66 g/mol
Exact Mass338.01
IUPAC Name1-(bromomethyl)-3-chloro-2-[(4-ethylphenyl)methoxy]benzene
SMILESCCc1ccc(COc2c(Cl)cccc2CBr)cc1
InChIInChI=1S/C16H16BrClO/c1-2-12-6-8-13(9-7-12)11-19-16-14(10-17)4-3-5-15(16)18/h3-9H,2,10-11H2,1H3
InChIKeyUMGKXPICTYAYOL-UHFFFAOYSA-N
XLogP5.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.66
LogP ≤ 55.38
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

1-(bromomethyl)-3-chloro-2-[(4-methoxyphenyl)methoxy]benzene
CID 112613844
1-(bromomethyl)-3,5-dichloro-2-[(4-ethylphenyl)methoxy]benzene
CID 63535878
1-(bromomethyl)-3-chloro-2-[(3-fluorophenyl)methoxy]benzene
CID 112613744
2-[[2-(bromomethyl)-6-chlorophenoxy]methyl]pyrimidine
CID 112613819
1-(bromomethyl)-3-chloro-2-octoxybenzene
CID 112613741
1-(bromomethyl)-3-chloro-2-[(2,5-dimethylphenyl)methoxy]benzene
CID 112613816
1-chloro-2-[[4-[(2-chloro-6-prop-2-enylphenoxy)methyl]phenyl]methoxy]-3-prop-2-enylbenzene
CID 59551586
1-(bromomethyl)-2-[(2,6-dichlorophenyl)methoxy]-3-methylbenzene
CID 112614167
4-[[2-(bromomethyl)-6-methylphenoxy]methyl]phenol
CID 112614206
5-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-1-propyl-1,2,4-triazole
CID 112613782
1-(chloromethyl)-2-[(4-ethylphenyl)methoxy]-3-fluorobenzene
CID 112613649
[3-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methanol
CID 115956286

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-chloro-2-[(4-ethylphenyl)methoxy]benzene?
The IUPAC name of 1-(bromomethyl)-3-chloro-2-[(4-ethylphenyl)methoxy]benzene (CID 112613813) is 1-(bromomethyl)-3-chloro-2-[(4-ethylphenyl)methoxy]benzene.
What is the SMILES notation for 1-(bromomethyl)-3-chloro-2-[(4-ethylphenyl)methoxy]benzene?
The canonical SMILES for 1-(bromomethyl)-3-chloro-2-[(4-ethylphenyl)methoxy]benzene is CCc1ccc(COc2c(Cl)cccc2CBr)cc1.
What is the InChIKey of 1-(bromomethyl)-3-chloro-2-[(4-ethylphenyl)methoxy]benzene?
The InChIKey is UMGKXPICTYAYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO/c1-2-12-6-8-13(9-7-12)11-19-16-14(10-17)4-3-5-15(16)18/h3-9H,2,10-11H2,1H3.
What are the key properties of 1-(bromomethyl)-3-chloro-2-[(4-ethylphenyl)methoxy]benzene?
1-(bromomethyl)-3-chloro-2-[(4-ethylphenyl)methoxy]benzene has a molecular weight of 339.66 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-chloro-2-[(4-ethylphenyl)methoxy]benzene is sourced from PubChem (CID 112613813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).