1-(bromomethyl)-1-[(2,4,6-trimethylphenoxy)methyl]cycloheptane

C18H27BrO — CID 65010061

IUPAC1-(bromomethyl)-1-[(2,4,6-trimethylphenoxy)methyl]cycloheptane
SMILESCc1cc(C)c(OCC2(CBr)CCCCCC2)c(C)c1
InChIInChI=1S/C18H27BrO/c1-14-10-15(2)17(16(3)11-14)20-13-18(12-19)8-6-4-5-7-9-18/h10-11H,4-9,12-13H2,1-3H3
InChIKeyDMNFDHOWBPTWTL-UHFFFAOYSA-N
MW339.32 g/mol
LogP5.73
Rot. Bonds4

About 1-(bromomethyl)-1-[(2,4,6-trimethylphenoxy)methyl]cycloheptane

1-(bromomethyl)-1-[(2,4,6-trimethylphenoxy)methyl]cycloheptane (PubChem CID 65010061) has the molecular formula C18H27BrO and a molecular weight of 339.32 g/mol. Its IUPAC name is 1-(bromomethyl)-1-[(2,4,6-trimethylphenoxy)methyl]cycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-[(2,4,6-trimethylphenoxy)methyl]cycloheptane
PubChem CID65010061
Molecular FormulaC18H27BrO
Molecular Weight339.32 g/mol
Exact Mass338.12
IUPAC Name1-(bromomethyl)-1-[(2,4,6-trimethylphenoxy)methyl]cycloheptane
SMILESCc1cc(C)c(OCC2(CBr)CCCCCC2)c(C)c1
InChIInChI=1S/C18H27BrO/c1-14-10-15(2)17(16(3)11-14)20-13-18(12-19)8-6-4-5-7-9-18/h10-11H,4-9,12-13H2,1-3H3
InChIKeyDMNFDHOWBPTWTL-UHFFFAOYSA-N
XLogP5.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.32
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1-[(2,4,6-trimethylphenoxy)methyl]cycloheptane?
The IUPAC name of 1-(bromomethyl)-1-[(2,4,6-trimethylphenoxy)methyl]cycloheptane (CID 65010061) is 1-(bromomethyl)-1-[(2,4,6-trimethylphenoxy)methyl]cycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-[(2,4,6-trimethylphenoxy)methyl]cycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-[(2,4,6-trimethylphenoxy)methyl]cycloheptane is Cc1cc(C)c(OCC2(CBr)CCCCCC2)c(C)c1.
What is the InChIKey of 1-(bromomethyl)-1-[(2,4,6-trimethylphenoxy)methyl]cycloheptane?
The InChIKey is DMNFDHOWBPTWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrO/c1-14-10-15(2)17(16(3)11-14)20-13-18(12-19)8-6-4-5-7-9-18/h10-11H,4-9,12-13H2,1-3H3.
What are the key properties of 1-(bromomethyl)-1-[(2,4,6-trimethylphenoxy)methyl]cycloheptane?
1-(bromomethyl)-1-[(2,4,6-trimethylphenoxy)methyl]cycloheptane has a molecular weight of 339.32 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-[(2,4,6-trimethylphenoxy)methyl]cycloheptane is sourced from PubChem (CID 65010061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).