1-[2-bromo-2-(2,5-difluorophenyl)ethyl]adamantane

C18H21BrF2 — CID 79987420

IUPAC1-[2-bromo-2-(2,5-difluorophenyl)ethyl]adamantane
SMILESFc1ccc(F)c(C(Br)CC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C18H21BrF2/c19-16(15-6-14(20)1-2-17(15)21)10-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13,16H,3-5,7-10H2
InChIKeyKOKJEYIIFAEKDX-UHFFFAOYSA-N
MW355.27 g/mol
LogP6.01
Rot. Bonds3

About 1-[2-bromo-2-(2,5-difluorophenyl)ethyl]adamantane

1-[2-bromo-2-(2,5-difluorophenyl)ethyl]adamantane (PubChem CID 79987420) has the molecular formula C18H21BrF2 and a molecular weight of 355.27 g/mol. Its IUPAC name is 1-[2-bromo-2-(2,5-difluorophenyl)ethyl]adamantane.

Molecular Properties

Compound Name1-[2-bromo-2-(2,5-difluorophenyl)ethyl]adamantane
PubChem CID79987420
Molecular FormulaC18H21BrF2
Molecular Weight355.27 g/mol
Exact Mass354.08
IUPAC Name1-[2-bromo-2-(2,5-difluorophenyl)ethyl]adamantane
SMILESFc1ccc(F)c(C(Br)CC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C18H21BrF2/c19-16(15-6-14(20)1-2-17(15)21)10-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13,16H,3-5,7-10H2
InChIKeyKOKJEYIIFAEKDX-UHFFFAOYSA-N
XLogP6.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.27
LogP ≤ 56.01
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-(1-adamantyl)-1-(5-bromo-2-fluorophenyl)ethanol
CID 115820684
1-adamantyl-(2,5-difluorophenyl)methanol
CID 63410694
2-(1-adamantyl)-1-(4-fluoro-2-methylphenyl)ethanol
CID 115794145
2-(1-adamantyl)-1-(3-fluorophenyl)ethanol
CID 114978539
2-[2-(1-adamantyl)-1-bromoethyl]-3-chlorothiophene
CID 80531682
5-[2-(1-adamantyl)-1-bromoethyl]-3-bromo-2-methylthiophene
CID 102836165
1-[2-bromo-2-(4-methoxyphenyl)ethyl]adamantane
CID 79987416
2-[bromo-(1-ethylcyclopropyl)methyl]-1,4-difluorobenzene
CID 130553537
1-[chloro-(2,4-difluorophenyl)methyl]adamantane
CID 63434052
2-[3-bromo-3-(2,5-difluorophenyl)propyl]oxolane
CID 65158065
2-(4-bromopentan-2-yl)-1,4-difluorobenzene
CID 64720370
2-amino-1-(2,5-difluorophenyl)ethanethiol
CID 116868604

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-2-(2,5-difluorophenyl)ethyl]adamantane?
The IUPAC name of 1-[2-bromo-2-(2,5-difluorophenyl)ethyl]adamantane (CID 79987420) is 1-[2-bromo-2-(2,5-difluorophenyl)ethyl]adamantane.
What is the SMILES notation for 1-[2-bromo-2-(2,5-difluorophenyl)ethyl]adamantane?
The canonical SMILES for 1-[2-bromo-2-(2,5-difluorophenyl)ethyl]adamantane is Fc1ccc(F)c(C(Br)CC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 1-[2-bromo-2-(2,5-difluorophenyl)ethyl]adamantane?
The InChIKey is KOKJEYIIFAEKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrF2/c19-16(15-6-14(20)1-2-17(15)21)10-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13,16H,3-5,7-10H2.
What are the key properties of 1-[2-bromo-2-(2,5-difluorophenyl)ethyl]adamantane?
1-[2-bromo-2-(2,5-difluorophenyl)ethyl]adamantane has a molecular weight of 355.27 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-2-(2,5-difluorophenyl)ethyl]adamantane is sourced from PubChem (CID 79987420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).