1-bromo-3-[(3-bromo-4-methoxyphenyl)methyl]cycloheptane

C15H20Br2O — CID 64507177

IUPAC1-bromo-3-[(3-bromo-4-methoxyphenyl)methyl]cycloheptane
SMILESCOc1ccc(CC2CCCCC(Br)C2)cc1Br
InChIInChI=1S/C15H20Br2O/c1-18-15-7-6-12(10-14(15)17)8-11-4-2-3-5-13(16)9-11/h6-7,10-11,13H,2-5,8-9H2,1H3
InChIKeyCFDCVPAQBQNDFR-UHFFFAOYSA-N
MW376.13 g/mol
LogP5.34
Rot. Bonds3

About 1-bromo-3-[(3-bromo-4-methoxyphenyl)methyl]cycloheptane

1-bromo-3-[(3-bromo-4-methoxyphenyl)methyl]cycloheptane (PubChem CID 64507177) has the molecular formula C15H20Br2O and a molecular weight of 376.13 g/mol. Its IUPAC name is 1-bromo-3-[(3-bromo-4-methoxyphenyl)methyl]cycloheptane.

Molecular Properties

Compound Name1-bromo-3-[(3-bromo-4-methoxyphenyl)methyl]cycloheptane
PubChem CID64507177
Molecular FormulaC15H20Br2O
Molecular Weight376.13 g/mol
Exact Mass373.99
IUPAC Name1-bromo-3-[(3-bromo-4-methoxyphenyl)methyl]cycloheptane
SMILESCOc1ccc(CC2CCCCC(Br)C2)cc1Br
InChIInChI=1S/C15H20Br2O/c1-18-15-7-6-12(10-14(15)17)8-11-4-2-3-5-13(16)9-11/h6-7,10-11,13H,2-5,8-9H2,1H3
InChIKeyCFDCVPAQBQNDFR-UHFFFAOYSA-N
XLogP5.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.13
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-bromo-3-[(3-bromo-4-methoxyphenyl)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

2-bromo-4-[(3-bromocyclopentyl)methyl]-1-methoxybenzene
CID 64507816
1-[(3-bromo-4-methoxyphenyl)methyl]-3-chlorocycloheptane
CID 64507965
3-[(3-bromo-4-methoxyphenyl)methyl]azetidine
CID 79452527
4-[(3-bromo-4-methoxyphenyl)methyl]cyclohexan-1-one
CID 83262616
(3-bromo-4-methoxyphenyl)methyl-cyclopentylazanium
CID 4743348
2-[(3-bromo-4-methoxyphenyl)methyl]azetidine
CID 84708784
2-[(3-bromo-4-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 81008346
2-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylcyclohexan-1-amine
CID 63401667
2-bromo-4-[4-(2-cyclohexylethyl)phenyl]-1-methoxybenzene
CID 173349803
2-(3-bromo-4-methoxyphenyl)-1-cyclohexylethanone
CID 54971754
5-(cyclohexylmethyl)-2-methoxybenzoic acid
CID 162393610
N-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylcyclohexan-1-amine
CID 64743158

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[(3-bromo-4-methoxyphenyl)methyl]cycloheptane?
The IUPAC name of 1-bromo-3-[(3-bromo-4-methoxyphenyl)methyl]cycloheptane (CID 64507177) is 1-bromo-3-[(3-bromo-4-methoxyphenyl)methyl]cycloheptane.
What is the SMILES notation for 1-bromo-3-[(3-bromo-4-methoxyphenyl)methyl]cycloheptane?
The canonical SMILES for 1-bromo-3-[(3-bromo-4-methoxyphenyl)methyl]cycloheptane is COc1ccc(CC2CCCCC(Br)C2)cc1Br.
What is the InChIKey of 1-bromo-3-[(3-bromo-4-methoxyphenyl)methyl]cycloheptane?
The InChIKey is CFDCVPAQBQNDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Br2O/c1-18-15-7-6-12(10-14(15)17)8-11-4-2-3-5-13(16)9-11/h6-7,10-11,13H,2-5,8-9H2,1H3.
What are the key properties of 1-bromo-3-[(3-bromo-4-methoxyphenyl)methyl]cycloheptane?
1-bromo-3-[(3-bromo-4-methoxyphenyl)methyl]cycloheptane has a molecular weight of 376.13 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[(3-bromo-4-methoxyphenyl)methyl]cycloheptane is sourced from PubChem (CID 64507177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).