1-[4-[(4-bromo-3-fluorophenyl)sulfanylmethyl]piperidin-1-yl]ethanone

C14H17BrFNOS — CID 155212929

IUPAC1-[4-[(4-bromo-3-fluorophenyl)sulfanylmethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CSc2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C14H17BrFNOS/c1-10(18)17-6-4-11(5-7-17)9-19-12-2-3-13(15)14(16)8-12/h2-3,8,11H,4-7,9H2,1H3
InChIKeyWOOZTQITCIOSMH-UHFFFAOYSA-N
MW346.27 g/mol
LogP3.94
Rot. Bonds3

About 1-[4-[(4-bromo-3-fluorophenyl)sulfanylmethyl]piperidin-1-yl]ethanone

1-[4-[(4-bromo-3-fluorophenyl)sulfanylmethyl]piperidin-1-yl]ethanone (PubChem CID 155212929) has the molecular formula C14H17BrFNOS and a molecular weight of 346.27 g/mol. Its IUPAC name is 1-[4-[(4-bromo-3-fluorophenyl)sulfanylmethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(4-bromo-3-fluorophenyl)sulfanylmethyl]piperidin-1-yl]ethanone
PubChem CID155212929
Molecular FormulaC14H17BrFNOS
Molecular Weight346.27 g/mol
Exact Mass345.02
IUPAC Name1-[4-[(4-bromo-3-fluorophenyl)sulfanylmethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CSc2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C14H17BrFNOS/c1-10(18)17-6-4-11(5-7-17)9-19-12-2-3-13(15)14(16)8-12/h2-3,8,11H,4-7,9H2,1H3
InChIKeyWOOZTQITCIOSMH-UHFFFAOYSA-N
XLogP3.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-[(4-bromo-3-fluorophenyl)sulfanylmethyl]piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-bromo-3-fluorophenyl)sulfanylmethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(4-bromo-3-fluorophenyl)sulfanylmethyl]piperidin-1-yl]ethanone (CID 155212929) is 1-[4-[(4-bromo-3-fluorophenyl)sulfanylmethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(4-bromo-3-fluorophenyl)sulfanylmethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(4-bromo-3-fluorophenyl)sulfanylmethyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CSc2ccc(Br)c(F)c2)CC1.
What is the InChIKey of 1-[4-[(4-bromo-3-fluorophenyl)sulfanylmethyl]piperidin-1-yl]ethanone?
The InChIKey is WOOZTQITCIOSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNOS/c1-10(18)17-6-4-11(5-7-17)9-19-12-2-3-13(15)14(16)8-12/h2-3,8,11H,4-7,9H2,1H3.
What are the key properties of 1-[4-[(4-bromo-3-fluorophenyl)sulfanylmethyl]piperidin-1-yl]ethanone?
1-[4-[(4-bromo-3-fluorophenyl)sulfanylmethyl]piperidin-1-yl]ethanone has a molecular weight of 346.27 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-bromo-3-fluorophenyl)sulfanylmethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 155212929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).