2-(1-adamantyl)-1-(3-bromo-2-fluorophenyl)ethanol

C18H22BrFO — CID 106648407

IUPAC2-(1-adamantyl)-1-(3-bromo-2-fluorophenyl)ethanol
SMILESOC(CC12CC3CC(CC(C3)C1)C2)c1cccc(Br)c1F
InChIInChI=1S/C18H22BrFO/c19-15-3-1-2-14(17(15)20)16(21)10-18-7-11-4-12(8-18)6-13(5-11)9-18/h1-3,11-13,16,21H,4-10H2
InChIKeyCKQRYZPERGOCTM-UHFFFAOYSA-N
MW353.28 g/mol
LogP5.23
Rot. Bonds3

About 2-(1-adamantyl)-1-(3-bromo-2-fluorophenyl)ethanol

2-(1-adamantyl)-1-(3-bromo-2-fluorophenyl)ethanol (PubChem CID 106648407) has the molecular formula C18H22BrFO and a molecular weight of 353.28 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-(3-bromo-2-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-(1-adamantyl)-1-(3-bromo-2-fluorophenyl)ethanol
PubChem CID106648407
Molecular FormulaC18H22BrFO
Molecular Weight353.28 g/mol
Exact Mass352.08
IUPAC Name2-(1-adamantyl)-1-(3-bromo-2-fluorophenyl)ethanol
SMILESOC(CC12CC3CC(CC(C3)C1)C2)c1cccc(Br)c1F
InChIInChI=1S/C18H22BrFO/c19-15-3-1-2-14(17(15)20)16(21)10-18-7-11-4-12(8-18)6-13(5-11)9-18/h1-3,11-13,16,21H,4-10H2
InChIKeyCKQRYZPERGOCTM-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

2-(1-adamantyl)-1-(3-fluorophenyl)ethanol
CID 114978539
1-(3-bromo-2-fluorophenyl)-2-phenylethanol
CID 106644408
1-(3-bromo-2-fluorophenyl)-2-ethylsulfanylethanol
CID 106645068
(3-bromo-2-fluorophenyl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanol
CID 106645178
2-(1-adamantyl)-1-(4-bromo-1-methylpyrazol-5-yl)ethanol
CID 115839202
(1R)-1-(3-bromo-2-fluorophenyl)-2-fluoroethanamine
CID 124707209
1-(3-bromo-2-fluorophenyl)-3-chloropropane-1,2-diol
CID 171863326
1-(3-bromo-2-fluorophenyl)-2-(3-chloro-2-fluorophenyl)ethanol
CID 106645174
1-(3-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanol
CID 107954002
1-(3-bromo-2-fluorophenyl)-2-(2-chloro-3-fluorophenyl)ethanol
CID 107954110
(3-bromo-2-fluorophenyl)-(3-methylcyclopentyl)methanol
CID 106645085
1-(3-bromo-2-fluorophenyl)-2-(4-bromo-2-fluorophenyl)ethanol
CID 107954007

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-(3-bromo-2-fluorophenyl)ethanol?
The IUPAC name of 2-(1-adamantyl)-1-(3-bromo-2-fluorophenyl)ethanol (CID 106648407) is 2-(1-adamantyl)-1-(3-bromo-2-fluorophenyl)ethanol.
What is the SMILES notation for 2-(1-adamantyl)-1-(3-bromo-2-fluorophenyl)ethanol?
The canonical SMILES for 2-(1-adamantyl)-1-(3-bromo-2-fluorophenyl)ethanol is OC(CC12CC3CC(CC(C3)C1)C2)c1cccc(Br)c1F.
What is the InChIKey of 2-(1-adamantyl)-1-(3-bromo-2-fluorophenyl)ethanol?
The InChIKey is CKQRYZPERGOCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrFO/c19-15-3-1-2-14(17(15)20)16(21)10-18-7-11-4-12(8-18)6-13(5-11)9-18/h1-3,11-13,16,21H,4-10H2.
What are the key properties of 2-(1-adamantyl)-1-(3-bromo-2-fluorophenyl)ethanol?
2-(1-adamantyl)-1-(3-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-(3-bromo-2-fluorophenyl)ethanol is sourced from PubChem (CID 106648407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).