1-(4-bromo-3-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol

C14H19BrFNO3S — CID 81432115

IUPAC1-(4-bromo-3-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol
SMILESCS(=O)(=O)N1CCCC(CC(O)c2ccc(Br)c(F)c2)C1
InChIInChI=1S/C14H19BrFNO3S/c1-21(19,20)17-6-2-3-10(9-17)7-14(18)11-4-5-12(15)13(16)8-11/h4-5,8,10,14,18H,2-3,6-7,9H2,1H3
InChIKeyVGTZQPHJDXCAQF-UHFFFAOYSA-N
MW380.28 g/mol
LogP2.68
Rot. Bonds4

About 1-(4-bromo-3-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol

1-(4-bromo-3-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol (PubChem CID 81432115) has the molecular formula C14H19BrFNO3S and a molecular weight of 380.28 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol
PubChem CID81432115
Molecular FormulaC14H19BrFNO3S
Molecular Weight380.28 g/mol
Exact Mass379.03
IUPAC Name1-(4-bromo-3-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol
SMILESCS(=O)(=O)N1CCCC(CC(O)c2ccc(Br)c(F)c2)C1
InChIInChI=1S/C14H19BrFNO3S/c1-21(19,20)17-6-2-3-10(9-17)7-14(18)11-4-5-12(15)13(16)8-11/h4-5,8,10,14,18H,2-3,6-7,9H2,1H3
InChIKeyVGTZQPHJDXCAQF-UHFFFAOYSA-N
XLogP2.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol (CID 81432115) is 1-(4-bromo-3-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol is CS(=O)(=O)N1CCCC(CC(O)c2ccc(Br)c(F)c2)C1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol?
The InChIKey is VGTZQPHJDXCAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO3S/c1-21(19,20)17-6-2-3-10(9-17)7-14(18)11-4-5-12(15)13(16)8-11/h4-5,8,10,14,18H,2-3,6-7,9H2,1H3.
What are the key properties of 1-(4-bromo-3-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol?
1-(4-bromo-3-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol has a molecular weight of 380.28 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol is sourced from PubChem (CID 81432115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).