4-[[2-(difluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylic acid

C14H17F2NO2S — CID 122424443

IUPAC4-[[2-(difluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CSc2ccccc2C(F)F)CC1
InChIInChI=1S/C14H17F2NO2S/c15-13(16)11-3-1-2-4-12(11)20-9-10-5-7-17(8-6-10)14(18)19/h1-4,10,13H,5-9H2,(H,18,19)
InChIKeyGIRIYILGHARLRA-UHFFFAOYSA-N
MW301.36 g/mol
LogP4.11
Rot. Bonds4

About 4-[[2-(difluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylic acid

4-[[2-(difluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylic acid (PubChem CID 122424443) has the molecular formula C14H17F2NO2S and a molecular weight of 301.36 g/mol. Its IUPAC name is 4-[[2-(difluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(difluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylic acid
PubChem CID122424443
Molecular FormulaC14H17F2NO2S
Molecular Weight301.36 g/mol
Exact Mass301.09
IUPAC Name4-[[2-(difluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CSc2ccccc2C(F)F)CC1
InChIInChI=1S/C14H17F2NO2S/c15-13(16)11-3-1-2-4-12(11)20-9-10-5-7-17(8-6-10)14(18)19/h1-4,10,13H,5-9H2,(H,18,19)
InChIKeyGIRIYILGHARLRA-UHFFFAOYSA-N
XLogP4.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-Methylphenyl)sulfanyl-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 2746770
2-[3-(Trifluoromethyl)phenyl]sulfanyl-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 2746771
4-(4-Fluorophenyl)sulfanylpiperidine-1-carboxylic acid
CID 10637346
4-[3-(Trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid
CID 10688636
tert-butyl 4-[(E)-4-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]but-3-enyl]piperidine-1-carboxylate
CID 16035972
2,2,2-Trifluoro-1-[4-(2-phenylsulfanylethyl)piperidin-1-yl]ethanone
CID 18342565
4-[(4-Fluorophenyl)sulfanylmethyl]piperidine-1-carboxylic acid
CID 18538508
4-[(4-Fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid
CID 18538725
Tert-butyl 4-((4-(trifluoromethyl)phenyl)thio)piperidine-1-carboxylate
CID 18539202
Tert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate
CID 51051546
Ethyl 4-(6-butylsulfanyl-2,3-difluorophenyl)piperidine-1-carboxylate
CID 58149945
Tert-butyl 3-(1-{[3-(trifluoromethyl)phenyl]thio}ethyl)piperidine-1-carboxylate
CID 58348257

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(difluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[2-(difluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylic acid (CID 122424443) is 4-[[2-(difluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(difluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[2-(difluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(CSc2ccccc2C(F)F)CC1.
What is the InChIKey of 4-[[2-(difluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylic acid?
The InChIKey is GIRIYILGHARLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2S/c15-13(16)11-3-1-2-4-12(11)20-9-10-5-7-17(8-6-10)14(18)19/h1-4,10,13H,5-9H2,(H,18,19).
What are the key properties of 4-[[2-(difluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylic acid?
4-[[2-(difluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylic acid has a molecular weight of 301.36 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(difluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 122424443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).