1-(bromomethyl)-1-[(4-chlorophenyl)methoxy]cycloheptane

C15H20BrClO — CID 65124429

IUPAC1-(bromomethyl)-1-[(4-chlorophenyl)methoxy]cycloheptane
SMILESClc1ccc(COC2(CBr)CCCCCC2)cc1
InChIInChI=1S/C15H20BrClO/c16-12-15(9-3-1-2-4-10-15)18-11-13-5-7-14(17)8-6-13/h5-8H,1-4,9-12H2
InChIKeyVQEZABUKKVGECT-UHFFFAOYSA-N
MW331.68 g/mol
LogP5.34
Rot. Bonds4

About 1-(bromomethyl)-1-[(4-chlorophenyl)methoxy]cycloheptane

1-(bromomethyl)-1-[(4-chlorophenyl)methoxy]cycloheptane (PubChem CID 65124429) has the molecular formula C15H20BrClO and a molecular weight of 331.68 g/mol. Its IUPAC name is 1-(bromomethyl)-1-[(4-chlorophenyl)methoxy]cycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-[(4-chlorophenyl)methoxy]cycloheptane
PubChem CID65124429
Molecular FormulaC15H20BrClO
Molecular Weight331.68 g/mol
Exact Mass330.04
IUPAC Name1-(bromomethyl)-1-[(4-chlorophenyl)methoxy]cycloheptane
SMILESClc1ccc(COC2(CBr)CCCCCC2)cc1
InChIInChI=1S/C15H20BrClO/c16-12-15(9-3-1-2-4-10-15)18-11-13-5-7-14(17)8-6-13/h5-8H,1-4,9-12H2
InChIKeyVQEZABUKKVGECT-UHFFFAOYSA-N
XLogP5.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.68
LogP ≤ 55.34
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

4-(bromomethyl)-4-[(4-chlorophenyl)methoxy]oxane
CID 114774451
[1-[(4-bromophenyl)methoxy]cycloheptyl]methanamine
CID 82832273
1-[[1-(bromomethyl)cyclopentyl]methyl]-4-chlorobenzene
CID 66049339
1-[1-[(4-bromophenyl)methoxy]cycloheptyl]-N-methylmethanamine
CID 82831281
2-[1-[(4-bromophenyl)methoxy]cyclobutyl]ethanamine
CID 103274368
2-(1-phenylmethoxycycloheptyl)ethanamine
CID 115046142
1-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]-4-chlorobenzene
CID 114790082
[1-(iodomethyl)cyclohexyl]oxymethylbenzene
CID 114772517
3-bromo-1-[(4-chlorophenyl)methoxy]spiro[3.6]decane
CID 66343727
1-[[1-(iodomethyl)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 114773651
2-[1-(bromomethyl)cyclopentyl]oxyethylbenzene
CID 165489430
N-[[1-[(3-chlorophenyl)methoxy]cyclohexyl]methyl]cyclopropanamine
CID 65124979

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1-[(4-chlorophenyl)methoxy]cycloheptane?
The IUPAC name of 1-(bromomethyl)-1-[(4-chlorophenyl)methoxy]cycloheptane (CID 65124429) is 1-(bromomethyl)-1-[(4-chlorophenyl)methoxy]cycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-[(4-chlorophenyl)methoxy]cycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-[(4-chlorophenyl)methoxy]cycloheptane is Clc1ccc(COC2(CBr)CCCCCC2)cc1.
What is the InChIKey of 1-(bromomethyl)-1-[(4-chlorophenyl)methoxy]cycloheptane?
The InChIKey is VQEZABUKKVGECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClO/c16-12-15(9-3-1-2-4-10-15)18-11-13-5-7-14(17)8-6-13/h5-8H,1-4,9-12H2.
What are the key properties of 1-(bromomethyl)-1-[(4-chlorophenyl)methoxy]cycloheptane?
1-(bromomethyl)-1-[(4-chlorophenyl)methoxy]cycloheptane has a molecular weight of 331.68 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-[(4-chlorophenyl)methoxy]cycloheptane is sourced from PubChem (CID 65124429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).