[4-[2-(2,3-dichlorophenyl)sulfanyl-5-fluorophenyl]piperidin-1-yl] 2,2,2-trifluoroacetate

C19H15Cl2F4NO2S — CID 87886573

IUPAC[4-[2-(2,3-dichlorophenyl)sulfanyl-5-fluorophenyl]piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(ON1CCC(c2cc(F)ccc2Sc2cccc(Cl)c2Cl)CC1)C(F)(F)F
InChIInChI=1S/C19H15Cl2F4NO2S/c20-14-2-1-3-16(17(14)21)29-15-5-4-12(22)10-13(15)11-6-8-26(9-7-11)28-18(27)19(23,24)25/h1-5,10-11H,6-9H2
InChIKeySPTRIRFKLZPXQV-UHFFFAOYSA-N
MW468.30 g/mol
LogP6.48
Rot. Bonds4

About [4-[2-(2,3-dichlorophenyl)sulfanyl-5-fluorophenyl]piperidin-1-yl] 2,2,2-trifluoroacetate

[4-[2-(2,3-dichlorophenyl)sulfanyl-5-fluorophenyl]piperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 87886573) has the molecular formula C19H15Cl2F4NO2S and a molecular weight of 468.30 g/mol. Its IUPAC name is [4-[2-(2,3-dichlorophenyl)sulfanyl-5-fluorophenyl]piperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[2-(2,3-dichlorophenyl)sulfanyl-5-fluorophenyl]piperidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID87886573
Molecular FormulaC19H15Cl2F4NO2S
Molecular Weight468.30 g/mol
Exact Mass467.01
IUPAC Name[4-[2-(2,3-dichlorophenyl)sulfanyl-5-fluorophenyl]piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(ON1CCC(c2cc(F)ccc2Sc2cccc(Cl)c2Cl)CC1)C(F)(F)F
InChIInChI=1S/C19H15Cl2F4NO2S/c20-14-2-1-3-16(17(14)21)29-15-5-4-12(22)10-13(15)11-6-8-26(9-7-11)28-18(27)19(23,24)25/h1-5,10-11H,6-9H2
InChIKeySPTRIRFKLZPXQV-UHFFFAOYSA-N
XLogP6.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.30
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(2,3-dichlorophenyl)sulfanyl-5-fluorophenyl]piperidine
CID 11405596
tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]piperidine-1-carboxylate
CID 142946477
[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174848374
4-[2-(2-chlorophenyl)sulfanyl-5-fluorophenyl]piperidine
CID 11151403
[4-(2-methoxyphenyl)piperidin-1-yl] 2,2,2-trifluoroacetate
CID 170306056
CID 123169916
CID 123169916
(E)-but-2-enedioic acid;4-[2-(4-chloro-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine
CID 160813578
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
[(3S,4R)-3-[4-[1-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate
CID 140609248
[4-(3-methoxy-2-pyridinyl)piperidin-1-yl] 2,2,2-trifluoroacetate
CID 118108096
4-[5-fluoro-2-(2-methoxyphenyl)sulfanylphenyl]piperidine
CID 11415864
3-(2-chloro-4-fluorophenyl)-1-hydroxypyrrolidine
CID 67175533

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,3-dichlorophenyl)sulfanyl-5-fluorophenyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[2-(2,3-dichlorophenyl)sulfanyl-5-fluorophenyl]piperidin-1-yl] 2,2,2-trifluoroacetate (CID 87886573) is [4-[2-(2,3-dichlorophenyl)sulfanyl-5-fluorophenyl]piperidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[2-(2,3-dichlorophenyl)sulfanyl-5-fluorophenyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[2-(2,3-dichlorophenyl)sulfanyl-5-fluorophenyl]piperidin-1-yl] 2,2,2-trifluoroacetate is O=C(ON1CCC(c2cc(F)ccc2Sc2cccc(Cl)c2Cl)CC1)C(F)(F)F.
What is the InChIKey of [4-[2-(2,3-dichlorophenyl)sulfanyl-5-fluorophenyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is SPTRIRFKLZPXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2F4NO2S/c20-14-2-1-3-16(17(14)21)29-15-5-4-12(22)10-13(15)11-6-8-26(9-7-11)28-18(27)19(23,24)25/h1-5,10-11H,6-9H2.
What are the key properties of [4-[2-(2,3-dichlorophenyl)sulfanyl-5-fluorophenyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
[4-[2-(2,3-dichlorophenyl)sulfanyl-5-fluorophenyl]piperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 468.30 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,3-dichlorophenyl)sulfanyl-5-fluorophenyl]piperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87886573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).