[2-bromo-2-(4-ethylphenyl)ethyl]cycloheptane

C17H25Br — CID 114458721

IUPAC[2-bromo-2-(4-ethylphenyl)ethyl]cycloheptane
SMILESCCc1ccc(C(Br)CC2CCCCCC2)cc1
InChIInChI=1S/C17H25Br/c1-2-14-9-11-16(12-10-14)17(18)13-15-7-5-3-4-6-8-15/h9-12,15,17H,2-8,13H2,1H3
InChIKeyNMOHBTWDHSIPPD-UHFFFAOYSA-N
MW309.29 g/mol
LogP6.05
Rot. Bonds4

About [2-bromo-2-(4-ethylphenyl)ethyl]cycloheptane

[2-bromo-2-(4-ethylphenyl)ethyl]cycloheptane (PubChem CID 114458721) has the molecular formula C17H25Br and a molecular weight of 309.29 g/mol. Its IUPAC name is [2-bromo-2-(4-ethylphenyl)ethyl]cycloheptane.

Molecular Properties

Compound Name[2-bromo-2-(4-ethylphenyl)ethyl]cycloheptane
PubChem CID114458721
Molecular FormulaC17H25Br
Molecular Weight309.29 g/mol
Exact Mass308.11
IUPAC Name[2-bromo-2-(4-ethylphenyl)ethyl]cycloheptane
SMILESCCc1ccc(C(Br)CC2CCCCCC2)cc1
InChIInChI=1S/C17H25Br/c1-2-14-9-11-16(12-10-14)17(18)13-15-7-5-3-4-6-8-15/h9-12,15,17H,2-8,13H2,1H3
InChIKeyNMOHBTWDHSIPPD-UHFFFAOYSA-N
XLogP6.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.29
LogP ≤ 56.05
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-tert-butylphenyl)ethyl]cycloheptane
CID 114458720
1-(1-bromo-2-cyclohexylethyl)-4-ethoxybenzene
CID 63437137
1-(1-bromo-2-cyclobutylethyl)-4-(2-methylpropyl)benzene
CID 103165712
2-cycloheptyl-1-(4-ethylphenyl)-N-methylethanamine
CID 114457545
1-(1-bromo-2-cyclopropylethyl)-4-(2-methylpropyl)benzene
CID 63435610
6-(1-bromo-2-cycloheptylethyl)-1,2,3,4-tetrahydronaphthalene
CID 114458692
1-(1-bromo-2-cyclobutylethyl)-4-methoxybenzene
CID 103165731
cyclohexyl-(4-ethylphenyl)methanol
CID 60797623
1-cyclohexyl-3-(4-ethylphenyl)-N-methylpropan-2-amine
CID 115802880
[2-cyclopropyl-1-(4-ethylphenyl)ethyl]hydrazine
CID 105197252
4-(1-bromo-2-cyclopentylethyl)-1,2-difluorobenzene
CID 63439985
1-cyclobutyl-N-[1-(4-ethylphenyl)ethyl]propan-2-amine
CID 113489748

Frequently Asked Questions

What is the IUPAC name of [2-bromo-2-(4-ethylphenyl)ethyl]cycloheptane?
The IUPAC name of [2-bromo-2-(4-ethylphenyl)ethyl]cycloheptane (CID 114458721) is [2-bromo-2-(4-ethylphenyl)ethyl]cycloheptane.
What is the SMILES notation for [2-bromo-2-(4-ethylphenyl)ethyl]cycloheptane?
The canonical SMILES for [2-bromo-2-(4-ethylphenyl)ethyl]cycloheptane is CCc1ccc(C(Br)CC2CCCCCC2)cc1.
What is the InChIKey of [2-bromo-2-(4-ethylphenyl)ethyl]cycloheptane?
The InChIKey is NMOHBTWDHSIPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Br/c1-2-14-9-11-16(12-10-14)17(18)13-15-7-5-3-4-6-8-15/h9-12,15,17H,2-8,13H2,1H3.
What are the key properties of [2-bromo-2-(4-ethylphenyl)ethyl]cycloheptane?
[2-bromo-2-(4-ethylphenyl)ethyl]cycloheptane has a molecular weight of 309.29 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-2-(4-ethylphenyl)ethyl]cycloheptane is sourced from PubChem (CID 114458721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).