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

C15H20BrClO — CID 64507965

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-3-chlorocycloheptane
SMILESCOc1ccc(CC2CCCCC(Cl)C2)cc1Br
InChIInChI=1S/C15H20BrClO/c1-18-15-7-6-12(10-14(15)16)8-11-4-2-3-5-13(17)9-11/h6-7,10-11,13H,2-5,8-9H2,1H3
InChIKeyHMGLTYWLPXYUTP-UHFFFAOYSA-N
MW331.68 g/mol
LogP5.19
Rot. Bonds3

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

1-[(3-bromo-4-methoxyphenyl)methyl]-3-chlorocycloheptane (PubChem CID 64507965) has the molecular formula C15H20BrClO and a molecular weight of 331.68 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-3-chlorocycloheptane.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-3-chlorocycloheptane
PubChem CID64507965
Molecular FormulaC15H20BrClO
Molecular Weight331.68 g/mol
Exact Mass330.04
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-3-chlorocycloheptane
SMILESCOc1ccc(CC2CCCCC(Cl)C2)cc1Br
InChIInChI=1S/C15H20BrClO/c1-18-15-7-6-12(10-14(15)16)8-11-4-2-3-5-13(17)9-11/h6-7,10-11,13H,2-5,8-9H2,1H3
InChIKeyHMGLTYWLPXYUTP-UHFFFAOYSA-N
XLogP5.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.68
LogP ≤ 55.19
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

1-bromo-3-[(3-bromo-4-methoxyphenyl)methyl]cycloheptane
CID 64507177
2-bromo-4-[(3-bromocyclopentyl)methyl]-1-methoxybenzene
CID 64507816
1-[(5-bromo-2-methoxyphenyl)methyl]-3-chlorocycloheptane
CID 64509087
3-[(3-bromo-4-methoxyphenyl)methyl]azetidine
CID 79452527
4-[(3-bromo-4-methoxyphenyl)methyl]cyclohexan-1-one
CID 83262616
2-[(3-bromo-4-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 81008346
2-[(3-bromo-4-methoxyphenyl)methyl]azetidine
CID 84708784
2-(3-bromo-4-methoxyphenyl)-1-cyclohexylethanone
CID 54971754
1-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine
CID 63389605
5-(cyclohexylmethyl)-2-methoxybenzoic acid
CID 162393610
N-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylcyclohexan-1-amine
CID 64743158
(3-bromo-4-methoxyphenyl)methyl-cyclopentylazanium
CID 4743348

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-chlorocycloheptane?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-chlorocycloheptane (CID 64507965) is 1-[(3-bromo-4-methoxyphenyl)methyl]-3-chlorocycloheptane.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-3-chlorocycloheptane?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-3-chlorocycloheptane is COc1ccc(CC2CCCCC(Cl)C2)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-chlorocycloheptane?
The InChIKey is HMGLTYWLPXYUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClO/c1-18-15-7-6-12(10-14(15)16)8-11-4-2-3-5-13(17)9-11/h6-7,10-11,13H,2-5,8-9H2,1H3.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-chlorocycloheptane?
1-[(3-bromo-4-methoxyphenyl)methyl]-3-chlorocycloheptane has a molecular weight of 331.68 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-3-chlorocycloheptane is sourced from PubChem (CID 64507965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).