2-(bromomethyl)-4-chloro-1-phenylmethoxybenzene;ethane

C16H18BrClO — CID 143249325

IUPAC2-(bromomethyl)-4-chloro-1-phenylmethoxybenzene;ethane
SMILESCC.Clc1ccc(OCc2ccccc2)c(CBr)c1
InChIInChI=1S/C14H12BrClO.C2H6/c15-9-12-8-13(16)6-7-14(12)17-10-11-4-2-1-3-5-11;1-2/h1-8H,9-10H2;1-2H3
InChIKeyAJMUIPNVGQALOY-UHFFFAOYSA-N
MW341.68 g/mol
LogP5.84
Rot. Bonds4

About 2-(bromomethyl)-4-chloro-1-phenylmethoxybenzene;ethane

2-(bromomethyl)-4-chloro-1-phenylmethoxybenzene;ethane (PubChem CID 143249325) has the molecular formula C16H18BrClO and a molecular weight of 341.68 g/mol. Its IUPAC name is 2-(bromomethyl)-4-chloro-1-phenylmethoxybenzene;ethane.

Molecular Properties

Compound Name2-(bromomethyl)-4-chloro-1-phenylmethoxybenzene;ethane
PubChem CID143249325
Molecular FormulaC16H18BrClO
Molecular Weight341.68 g/mol
Exact Mass340.02
IUPAC Name2-(bromomethyl)-4-chloro-1-phenylmethoxybenzene;ethane
SMILESCC.Clc1ccc(OCc2ccccc2)c(CBr)c1
InChIInChI=1S/C14H12BrClO.C2H6/c15-9-12-8-13(16)6-7-14(12)17-10-11-4-2-1-3-5-11;1-2/h1-8H,9-10H2;1-2H3
InChIKeyAJMUIPNVGQALOY-UHFFFAOYSA-N
XLogP5.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.68
LogP ≤ 55.84
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-(bromomethyl)-4-methyl-1-phenylmethoxybenzene
CID 14885530
1-(5-chloro-2-phenylmethoxyphenyl)-N-methylmethanamine
CID 961380
1-(5-chloro-2-phenylmethoxyphenyl)propan-2-one;hydrochloride
CID 172689166
N-[(5-chloro-2-phenylmethoxyphenyl)methyl]ethanamine
CID 4716552
2-(bromomethyl)-4-fluoro-1-phenylmethoxybenzene
CID 90051014
2-(bromomethyl)-4-chloro-1-[(2,5-dichlorophenyl)methoxy]benzene
CID 65316926
1-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-4-chloro-2-fluorobenzene
CID 89437045
2-(bromomethyl)-4-chloro-1-propoxybenzene
CID 43142008
2-(bromomethyl)-4-chloro-1-(2-methylpropoxy)benzene
CID 43142000
1-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-2,4,5-trifluorobenzene
CID 89437055
N'-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-methylpropane-1,3-diamine
CID 4720934
2-(bromomethyl)-4-chloro-1-(2-methoxyethoxy)benzene
CID 43142012

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-chloro-1-phenylmethoxybenzene;ethane?
The IUPAC name of 2-(bromomethyl)-4-chloro-1-phenylmethoxybenzene;ethane (CID 143249325) is 2-(bromomethyl)-4-chloro-1-phenylmethoxybenzene;ethane.
What is the SMILES notation for 2-(bromomethyl)-4-chloro-1-phenylmethoxybenzene;ethane?
The canonical SMILES for 2-(bromomethyl)-4-chloro-1-phenylmethoxybenzene;ethane is CC.Clc1ccc(OCc2ccccc2)c(CBr)c1.
What is the InChIKey of 2-(bromomethyl)-4-chloro-1-phenylmethoxybenzene;ethane?
The InChIKey is AJMUIPNVGQALOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClO.C2H6/c15-9-12-8-13(16)6-7-14(12)17-10-11-4-2-1-3-5-11;1-2/h1-8H,9-10H2;1-2H3.
What are the key properties of 2-(bromomethyl)-4-chloro-1-phenylmethoxybenzene;ethane?
2-(bromomethyl)-4-chloro-1-phenylmethoxybenzene;ethane has a molecular weight of 341.68 g/mol, XLogP of 5.84, 4 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-phenylmethoxybenzene;ethane is sourced from PubChem (CID 143249325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).