2-[2-(3-bromophenyl)-1-chloroethyl]adamantane

C18H22BrCl — CID 81100754

IUPAC2-[2-(3-bromophenyl)-1-chloroethyl]adamantane
SMILESClC(Cc1cccc(Br)c1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H22BrCl/c19-16-3-1-2-11(9-16)10-17(20)18-14-5-12-4-13(7-14)8-15(18)6-12/h1-3,9,12-15,17-18H,4-8,10H2
InChIKeyYFPUWMKZZBVLNJ-UHFFFAOYSA-N
MW353.73 g/mol
LogP5.67
Rot. Bonds3

About 2-[2-(3-bromophenyl)-1-chloroethyl]adamantane

2-[2-(3-bromophenyl)-1-chloroethyl]adamantane (PubChem CID 81100754) has the molecular formula C18H22BrCl and a molecular weight of 353.73 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)-1-chloroethyl]adamantane.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)-1-chloroethyl]adamantane
PubChem CID81100754
Molecular FormulaC18H22BrCl
Molecular Weight353.73 g/mol
Exact Mass352.06
IUPAC Name2-[2-(3-bromophenyl)-1-chloroethyl]adamantane
SMILESClC(Cc1cccc(Br)c1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H22BrCl/c19-16-3-1-2-11(9-16)10-17(20)18-14-5-12-4-13(7-14)8-15(18)6-12/h1-3,9,12-15,17-18H,4-8,10H2
InChIKeyYFPUWMKZZBVLNJ-UHFFFAOYSA-N
XLogP5.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.73
LogP ≤ 55.67
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

3-[2-(3-bromophenyl)-1-chloroethyl]oxolane
CID 63016850
4-[2-(3-bromophenyl)-1-chloroethyl]oxane
CID 63016306
1-bromo-3-[2-chloro-2-(2-methylcyclopentyl)ethyl]benzene
CID 107183607
3-[2-(3-bromophenyl)-1-chloroethyl]oxane
CID 63014760
1-bromo-3-[2-(3-bromophenyl)-1-chloroethyl]benzene
CID 63542515
1-bromo-3-(2-chloro-3-cyclopentylpropyl)benzene
CID 63542179
2,4-dibromo-1-[2-(3-bromophenyl)-1-chloroethyl]benzene
CID 107957989
1-bromo-3-(2-chloro-4-phenylbutyl)benzene
CID 55222563
[1-bromo-2-(3-bromophenyl)ethyl]cycloheptane
CID 63531421
2-(2-bicyclo[2.2.1]heptanylmethyl)-3-(3-bromophenyl)-N-ethylpropan-1-amine
CID 79561949
1-bromo-3-[2-chloro-2-(4-ethylphenyl)ethyl]benzene
CID 55198133
2-(3-bromophenyl)-1-cycloheptylethanol
CID 63519836

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)-1-chloroethyl]adamantane?
The IUPAC name of 2-[2-(3-bromophenyl)-1-chloroethyl]adamantane (CID 81100754) is 2-[2-(3-bromophenyl)-1-chloroethyl]adamantane.
What is the SMILES notation for 2-[2-(3-bromophenyl)-1-chloroethyl]adamantane?
The canonical SMILES for 2-[2-(3-bromophenyl)-1-chloroethyl]adamantane is ClC(Cc1cccc(Br)c1)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[2-(3-bromophenyl)-1-chloroethyl]adamantane?
The InChIKey is YFPUWMKZZBVLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrCl/c19-16-3-1-2-11(9-16)10-17(20)18-14-5-12-4-13(7-14)8-15(18)6-12/h1-3,9,12-15,17-18H,4-8,10H2.
What are the key properties of 2-[2-(3-bromophenyl)-1-chloroethyl]adamantane?
2-[2-(3-bromophenyl)-1-chloroethyl]adamantane has a molecular weight of 353.73 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenyl)-1-chloroethyl]adamantane is sourced from PubChem (CID 81100754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).