2-(bromomethyl)-2-[(4-ethylphenyl)methyl]bicyclo[2.2.1]heptane

C17H23Br — CID 66049067

IUPAC2-(bromomethyl)-2-[(4-ethylphenyl)methyl]bicyclo[2.2.1]heptane
SMILESCCc1ccc(CC2(CBr)CC3CCC2C3)cc1
InChIInChI=1S/C17H23Br/c1-2-13-3-5-14(6-4-13)10-17(12-18)11-15-7-8-16(17)9-15/h3-6,15-16H,2,7-12H2,1H3
InChIKeyNEDXIFMENDIBII-UHFFFAOYSA-N
MW307.27 g/mol
LogP4.99
Rot. Bonds4

About 2-(bromomethyl)-2-[(4-ethylphenyl)methyl]bicyclo[2.2.1]heptane

2-(bromomethyl)-2-[(4-ethylphenyl)methyl]bicyclo[2.2.1]heptane (PubChem CID 66049067) has the molecular formula C17H23Br and a molecular weight of 307.27 g/mol. Its IUPAC name is 2-(bromomethyl)-2-[(4-ethylphenyl)methyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(bromomethyl)-2-[(4-ethylphenyl)methyl]bicyclo[2.2.1]heptane
PubChem CID66049067
Molecular FormulaC17H23Br
Molecular Weight307.27 g/mol
Exact Mass306.10
IUPAC Name2-(bromomethyl)-2-[(4-ethylphenyl)methyl]bicyclo[2.2.1]heptane
SMILESCCc1ccc(CC2(CBr)CC3CCC2C3)cc1
InChIInChI=1S/C17H23Br/c1-2-13-3-5-14(6-4-13)10-17(12-18)11-15-7-8-16(17)9-15/h3-6,15-16H,2,7-12H2,1H3
InChIKeyNEDXIFMENDIBII-UHFFFAOYSA-N
XLogP4.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 2-(bromomethyl)-2-[(4-ethylphenyl)methyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-(bromomethyl)-2-[(4-ethylphenyl)methyl]bicyclo[2.2.1]heptane (CID 66049067) is 2-(bromomethyl)-2-[(4-ethylphenyl)methyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(bromomethyl)-2-[(4-ethylphenyl)methyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-(bromomethyl)-2-[(4-ethylphenyl)methyl]bicyclo[2.2.1]heptane is CCc1ccc(CC2(CBr)CC3CCC2C3)cc1.
What is the InChIKey of 2-(bromomethyl)-2-[(4-ethylphenyl)methyl]bicyclo[2.2.1]heptane?
The InChIKey is NEDXIFMENDIBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Br/c1-2-13-3-5-14(6-4-13)10-17(12-18)11-15-7-8-16(17)9-15/h3-6,15-16H,2,7-12H2,1H3.
What are the key properties of 2-(bromomethyl)-2-[(4-ethylphenyl)methyl]bicyclo[2.2.1]heptane?
2-(bromomethyl)-2-[(4-ethylphenyl)methyl]bicyclo[2.2.1]heptane has a molecular weight of 307.27 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-2-[(4-ethylphenyl)methyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 66049067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).