[2-bromo-2-(4-tert-butylphenyl)ethyl]cycloheptane

C19H29Br — CID 114458720

IUPAC[2-bromo-2-(4-tert-butylphenyl)ethyl]cycloheptane
SMILESCC(C)(C)c1ccc(C(Br)CC2CCCCCC2)cc1
InChIInChI=1S/C19H29Br/c1-19(2,3)17-12-10-16(11-13-17)18(20)14-15-8-6-4-5-7-9-15/h10-13,15,18H,4-9,14H2,1-3H3
InChIKeyJMCWHLXWZNBAKH-UHFFFAOYSA-N
MW337.35 g/mol
LogP6.78
Rot. Bonds3

About [2-bromo-2-(4-tert-butylphenyl)ethyl]cycloheptane

[2-bromo-2-(4-tert-butylphenyl)ethyl]cycloheptane (PubChem CID 114458720) has the molecular formula C19H29Br and a molecular weight of 337.35 g/mol. Its IUPAC name is [2-bromo-2-(4-tert-butylphenyl)ethyl]cycloheptane.

Molecular Properties

Compound Name[2-bromo-2-(4-tert-butylphenyl)ethyl]cycloheptane
PubChem CID114458720
Molecular FormulaC19H29Br
Molecular Weight337.35 g/mol
Exact Mass336.15
IUPAC Name[2-bromo-2-(4-tert-butylphenyl)ethyl]cycloheptane
SMILESCC(C)(C)c1ccc(C(Br)CC2CCCCCC2)cc1
InChIInChI=1S/C19H29Br/c1-19(2,3)17-12-10-16(11-13-17)18(20)14-15-8-6-4-5-7-9-15/h10-13,15,18H,4-9,14H2,1-3H3
InChIKeyJMCWHLXWZNBAKH-UHFFFAOYSA-N
XLogP6.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.35
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[2-bromo-2-(4-ethylphenyl)ethyl]cycloheptane
CID 114458721
1-(4-tert-butylphenyl)-2-cycloheptylethanamine
CID 114457473
1-(1-bromo-2-cyclohexylethyl)-4-ethoxybenzene
CID 63437137
1-(1-bromo-3-cyclohexylpropyl)-4-(2-methylbutan-2-yl)benzene
CID 66258438
1-(1-bromo-2-cyclobutylethyl)-4-methoxybenzene
CID 103165731
1-(1-bromo-2-cyclobutylethyl)-4-(2-methylpropyl)benzene
CID 103165712
1-[bromo(cyclobutyl)methyl]-4-tert-butylbenzene
CID 63440058
6-(1-bromo-2-cycloheptylethyl)-1,2,3,4-tetrahydronaphthalene
CID 114458692
1-(4-tert-butylphenyl)-3-cyclopentylpropan-1-amine
CID 43110325
4-(1-bromo-2-cyclopentylethyl)-1,2-difluorobenzene
CID 63439985
[1-(4-tert-butylphenyl)-3-cyclohexylpropyl]hydrazine
CID 105300386
1-tert-butyl-4-[(1S)-4-cyclopentyl-1-methoxybutyl]benzene
CID 134850265

Frequently Asked Questions

What is the IUPAC name of [2-bromo-2-(4-tert-butylphenyl)ethyl]cycloheptane?
The IUPAC name of [2-bromo-2-(4-tert-butylphenyl)ethyl]cycloheptane (CID 114458720) is [2-bromo-2-(4-tert-butylphenyl)ethyl]cycloheptane.
What is the SMILES notation for [2-bromo-2-(4-tert-butylphenyl)ethyl]cycloheptane?
The canonical SMILES for [2-bromo-2-(4-tert-butylphenyl)ethyl]cycloheptane is CC(C)(C)c1ccc(C(Br)CC2CCCCCC2)cc1.
What is the InChIKey of [2-bromo-2-(4-tert-butylphenyl)ethyl]cycloheptane?
The InChIKey is JMCWHLXWZNBAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29Br/c1-19(2,3)17-12-10-16(11-13-17)18(20)14-15-8-6-4-5-7-9-15/h10-13,15,18H,4-9,14H2,1-3H3.
What are the key properties of [2-bromo-2-(4-tert-butylphenyl)ethyl]cycloheptane?
[2-bromo-2-(4-tert-butylphenyl)ethyl]cycloheptane has a molecular weight of 337.35 g/mol, XLogP of 6.78, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-2-(4-tert-butylphenyl)ethyl]cycloheptane is sourced from PubChem (CID 114458720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).