2-(bromomethyl)-4-chloro-1-(4-propylphenoxy)benzene

C16H16BrClO — CID 107088390

IUPAC2-(bromomethyl)-4-chloro-1-(4-propylphenoxy)benzene
SMILESCCCc1ccc(Oc2ccc(Cl)cc2CBr)cc1
InChIInChI=1S/C16H16BrClO/c1-2-3-12-4-7-15(8-5-12)19-16-9-6-14(18)10-13(16)11-17/h4-10H,2-3,11H2,1H3
InChIKeyYIKOIRVWKUCJGO-UHFFFAOYSA-N
MW339.66 g/mol
LogP5.98
Rot. Bonds5

About 2-(bromomethyl)-4-chloro-1-(4-propylphenoxy)benzene

2-(bromomethyl)-4-chloro-1-(4-propylphenoxy)benzene (PubChem CID 107088390) has the molecular formula C16H16BrClO and a molecular weight of 339.66 g/mol. Its IUPAC name is 2-(bromomethyl)-4-chloro-1-(4-propylphenoxy)benzene.

Molecular Properties

Compound Name2-(bromomethyl)-4-chloro-1-(4-propylphenoxy)benzene
PubChem CID107088390
Molecular FormulaC16H16BrClO
Molecular Weight339.66 g/mol
Exact Mass338.01
IUPAC Name2-(bromomethyl)-4-chloro-1-(4-propylphenoxy)benzene
SMILESCCCc1ccc(Oc2ccc(Cl)cc2CBr)cc1
InChIInChI=1S/C16H16BrClO/c1-2-3-12-4-7-15(8-5-12)19-16-9-6-14(18)10-13(16)11-17/h4-10H,2-3,11H2,1H3
InChIKeyYIKOIRVWKUCJGO-UHFFFAOYSA-N
XLogP5.98
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 ≤ 55.98
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

2-[5-chloro-2-(4-propylphenoxy)phenyl]ethanamine
CID 114863148
5-chloro-2-(4-propylphenoxy)benzenecarbothioamide
CID 63518437
5-[2-(bromomethyl)-4-chlorophenoxy]-2-chloro-1,3-dimethylbenzene
CID 107087711
2-(bromomethyl)-4-chloro-1-propoxybenzene
CID 43142008
1-[5-chloro-2-(4-ethylphenoxy)phenyl]-N-methylmethanamine
CID 114855442
2-[5-chloro-2-(4-ethoxyphenoxy)phenyl]ethanamine
CID 114862746
4-chloro-2-(4-propylphenoxy)benzenecarboximidamide
CID 63524864
N-[[3-chloro-4-(4-propylphenoxy)phenyl]methyl]ethanamine
CID 81151266
2-(4-butylphenoxy)-4-chloroaniline
CID 115492256
4-(bromomethyl)-1-(4-butylphenoxy)-2-fluorobenzene
CID 107089012
1-(bromomethyl)-3-fluoro-2-(4-propylphenoxy)benzene
CID 114068020
1-(4-butan-2-ylphenoxy)-4-chloro-2-(chloromethyl)benzene
CID 107666188

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-chloro-1-(4-propylphenoxy)benzene?
The IUPAC name of 2-(bromomethyl)-4-chloro-1-(4-propylphenoxy)benzene (CID 107088390) is 2-(bromomethyl)-4-chloro-1-(4-propylphenoxy)benzene.
What is the SMILES notation for 2-(bromomethyl)-4-chloro-1-(4-propylphenoxy)benzene?
The canonical SMILES for 2-(bromomethyl)-4-chloro-1-(4-propylphenoxy)benzene is CCCc1ccc(Oc2ccc(Cl)cc2CBr)cc1.
What is the InChIKey of 2-(bromomethyl)-4-chloro-1-(4-propylphenoxy)benzene?
The InChIKey is YIKOIRVWKUCJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO/c1-2-3-12-4-7-15(8-5-12)19-16-9-6-14(18)10-13(16)11-17/h4-10H,2-3,11H2,1H3.
What are the key properties of 2-(bromomethyl)-4-chloro-1-(4-propylphenoxy)benzene?
2-(bromomethyl)-4-chloro-1-(4-propylphenoxy)benzene has a molecular weight of 339.66 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-chloro-1-(4-propylphenoxy)benzene is sourced from PubChem (CID 107088390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).