1-[2-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]ethanethiol

C13H16F3NS — CID 175324246

IUPAC1-[2-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]ethanethiol
SMILESCC(S)c1cccc(F)c1N1CCC(F)(F)CC1
InChIInChI=1S/C13H16F3NS/c1-9(18)10-3-2-4-11(14)12(10)17-7-5-13(15,16)6-8-17/h2-4,9,18H,5-8H2,1H3
InChIKeyVFIFQPGLEKIVJA-UHFFFAOYSA-N
MW275.34 g/mol
LogP4.05
Rot. Bonds2

About 1-[2-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]ethanethiol

1-[2-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]ethanethiol (PubChem CID 175324246) has the molecular formula C13H16F3NS and a molecular weight of 275.34 g/mol. Its IUPAC name is 1-[2-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]ethanethiol.

Molecular Properties

Compound Name1-[2-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]ethanethiol
PubChem CID175324246
Molecular FormulaC13H16F3NS
Molecular Weight275.34 g/mol
Exact Mass275.10
IUPAC Name1-[2-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]ethanethiol
SMILESCC(S)c1cccc(F)c1N1CCC(F)(F)CC1
InChIInChI=1S/C13H16F3NS/c1-9(18)10-3-2-4-11(14)12(10)17-7-5-13(15,16)6-8-17/h2-4,9,18H,5-8H2,1H3
InChIKeyVFIFQPGLEKIVJA-UHFFFAOYSA-N
XLogP4.05
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[2-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]ethanethiol 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-[2-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]ethanethiol?
The IUPAC name of 1-[2-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]ethanethiol (CID 175324246) is 1-[2-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]ethanethiol.
What is the SMILES notation for 1-[2-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]ethanethiol?
The canonical SMILES for 1-[2-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]ethanethiol is CC(S)c1cccc(F)c1N1CCC(F)(F)CC1.
What is the InChIKey of 1-[2-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]ethanethiol?
The InChIKey is VFIFQPGLEKIVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NS/c1-9(18)10-3-2-4-11(14)12(10)17-7-5-13(15,16)6-8-17/h2-4,9,18H,5-8H2,1H3.
What are the key properties of 1-[2-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]ethanethiol?
1-[2-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]ethanethiol has a molecular weight of 275.34 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]ethanethiol is sourced from PubChem (CID 175324246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).