2-(1-adamantyl)-1-(5-bromo-2-fluorophenyl)ethanol

C18H22BrFO — CID 115820684

IUPAC2-(1-adamantyl)-1-(5-bromo-2-fluorophenyl)ethanol
SMILESOC(CC12CC3CC(CC(C3)C1)C2)c1cc(Br)ccc1F
InChIInChI=1S/C18H22BrFO/c19-14-1-2-16(20)15(6-14)17(21)10-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13,17,21H,3-5,7-10H2
InChIKeyBXWBFSIGQUHEJH-UHFFFAOYSA-N
MW353.28 g/mol
LogP5.23
Rot. Bonds3

About 2-(1-adamantyl)-1-(5-bromo-2-fluorophenyl)ethanol

2-(1-adamantyl)-1-(5-bromo-2-fluorophenyl)ethanol (PubChem CID 115820684) has the molecular formula C18H22BrFO and a molecular weight of 353.28 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-(5-bromo-2-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-(1-adamantyl)-1-(5-bromo-2-fluorophenyl)ethanol
PubChem CID115820684
Molecular FormulaC18H22BrFO
Molecular Weight353.28 g/mol
Exact Mass352.08
IUPAC Name2-(1-adamantyl)-1-(5-bromo-2-fluorophenyl)ethanol
SMILESOC(CC12CC3CC(CC(C3)C1)C2)c1cc(Br)ccc1F
InChIInChI=1S/C18H22BrFO/c19-14-1-2-16(20)15(6-14)17(21)10-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13,17,21H,3-5,7-10H2
InChIKeyBXWBFSIGQUHEJH-UHFFFAOYSA-N
XLogP5.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.28
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[2-bromo-2-(2,5-difluorophenyl)ethyl]adamantane
CID 79987420
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2-(1-adamantyl)-1-(3-fluorophenyl)ethanol
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1-(5-bromo-2-fluorophenyl)-2-(ethylamino)ethanol
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amino-(5-bromo-2-fluorophenyl)methanol
CID 116939684
1-[2-(4-bromophenyl)-2-chloroethyl]adamantane
CID 79987401
1-(5-bromo-2-fluorophenyl)-2-(5-ethylthiophen-2-yl)ethanol
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1-(5-bromo-2-fluorophenyl)hex-4-yn-1-ol
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CID 87630182
CID 87630182

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-(5-bromo-2-fluorophenyl)ethanol?
The IUPAC name of 2-(1-adamantyl)-1-(5-bromo-2-fluorophenyl)ethanol (CID 115820684) is 2-(1-adamantyl)-1-(5-bromo-2-fluorophenyl)ethanol.
What is the SMILES notation for 2-(1-adamantyl)-1-(5-bromo-2-fluorophenyl)ethanol?
The canonical SMILES for 2-(1-adamantyl)-1-(5-bromo-2-fluorophenyl)ethanol is OC(CC12CC3CC(CC(C3)C1)C2)c1cc(Br)ccc1F.
What is the InChIKey of 2-(1-adamantyl)-1-(5-bromo-2-fluorophenyl)ethanol?
The InChIKey is BXWBFSIGQUHEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrFO/c19-14-1-2-16(20)15(6-14)17(21)10-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13,17,21H,3-5,7-10H2.
What are the key properties of 2-(1-adamantyl)-1-(5-bromo-2-fluorophenyl)ethanol?
2-(1-adamantyl)-1-(5-bromo-2-fluorophenyl)ethanol has a molecular weight of 353.28 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-(5-bromo-2-fluorophenyl)ethanol is sourced from PubChem (CID 115820684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).