1-(bromomethyl)-1-[(2-chloro-5-methylphenoxy)methyl]cycloheptane

C16H22BrClO — CID 65010357

IUPAC1-(bromomethyl)-1-[(2-chloro-5-methylphenoxy)methyl]cycloheptane
SMILESCc1ccc(Cl)c(OCC2(CBr)CCCCCC2)c1
InChIInChI=1S/C16H22BrClO/c1-13-6-7-14(18)15(10-13)19-12-16(11-17)8-4-2-3-5-9-16/h6-7,10H,2-5,8-9,11-12H2,1H3
InChIKeyZRSMZFCHLGRLPL-UHFFFAOYSA-N
MW345.71 g/mol
LogP5.76
Rot. Bonds4

About 1-(bromomethyl)-1-[(2-chloro-5-methylphenoxy)methyl]cycloheptane

1-(bromomethyl)-1-[(2-chloro-5-methylphenoxy)methyl]cycloheptane (PubChem CID 65010357) has the molecular formula C16H22BrClO and a molecular weight of 345.71 g/mol. Its IUPAC name is 1-(bromomethyl)-1-[(2-chloro-5-methylphenoxy)methyl]cycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-[(2-chloro-5-methylphenoxy)methyl]cycloheptane
PubChem CID65010357
Molecular FormulaC16H22BrClO
Molecular Weight345.71 g/mol
Exact Mass344.05
IUPAC Name1-(bromomethyl)-1-[(2-chloro-5-methylphenoxy)methyl]cycloheptane
SMILESCc1ccc(Cl)c(OCC2(CBr)CCCCCC2)c1
InChIInChI=1S/C16H22BrClO/c1-13-6-7-14(18)15(10-13)19-12-16(11-17)8-4-2-3-5-9-16/h6-7,10H,2-5,8-9,11-12H2,1H3
InChIKeyZRSMZFCHLGRLPL-UHFFFAOYSA-N
XLogP5.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.71
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(bromomethyl)-1-[(2-chloro-5-methylphenoxy)methyl]cycloheptane 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

1-[(5-bromo-2-chlorophenoxy)methyl]-1-(bromomethyl)cycloheptane
CID 65010650
1-(bromomethyl)-1-[(2-fluoro-5-methylphenoxy)methyl]cycloheptane
CID 65010017
[1-[(2-chloro-5-methylphenoxy)methyl]cyclopentyl]methanesulfonamide
CID 65002656
1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-methoxy-4-methylbenzene
CID 65008049
2-[[1-(bromomethyl)cyclopropyl]methoxy]-1,4-dichlorobenzene
CID 65008364
4-bromo-2-[[1-(bromomethyl)cyclopropyl]methoxy]-1-chlorobenzene
CID 65013710
1-[2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-methylphenyl]ethanone
CID 65002255
2-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methyl-1-nitrobenzene
CID 65001287
4-[[1-(bromomethyl)cyclohexyl]methoxy]-1,2-dichlorobenzene
CID 65001796
4-[[1-(bromomethyl)cyclohexyl]methoxy]-3-chlorobenzaldehyde
CID 81495033
1-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methylbenzene
CID 65001597
1-(bromomethyl)-1-[(2,4,6-trimethylphenoxy)methyl]cycloheptane
CID 65010061

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1-[(2-chloro-5-methylphenoxy)methyl]cycloheptane?
The IUPAC name of 1-(bromomethyl)-1-[(2-chloro-5-methylphenoxy)methyl]cycloheptane (CID 65010357) is 1-(bromomethyl)-1-[(2-chloro-5-methylphenoxy)methyl]cycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-[(2-chloro-5-methylphenoxy)methyl]cycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-[(2-chloro-5-methylphenoxy)methyl]cycloheptane is Cc1ccc(Cl)c(OCC2(CBr)CCCCCC2)c1.
What is the InChIKey of 1-(bromomethyl)-1-[(2-chloro-5-methylphenoxy)methyl]cycloheptane?
The InChIKey is ZRSMZFCHLGRLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrClO/c1-13-6-7-14(18)15(10-13)19-12-16(11-17)8-4-2-3-5-9-16/h6-7,10H,2-5,8-9,11-12H2,1H3.
What are the key properties of 1-(bromomethyl)-1-[(2-chloro-5-methylphenoxy)methyl]cycloheptane?
1-(bromomethyl)-1-[(2-chloro-5-methylphenoxy)methyl]cycloheptane has a molecular weight of 345.71 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-[(2-chloro-5-methylphenoxy)methyl]cycloheptane is sourced from PubChem (CID 65010357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).