4-[4-fluoro-2-(3-fluoro-4-methylphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid

C20H20F5NO2S — CID 140503528

IUPAC4-[4-fluoro-2-(3-fluoro-4-methylphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(Sc2cc(F)ccc2C2CCNCC2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19F2NS.C2HF3O2/c1-12-2-4-15(11-17(12)20)22-18-10-14(19)3-5-16(18)13-6-8-21-9-7-13;3-2(4,5)1(6)7/h2-5,10-11,13,21H,6-9H2,1H3;(H,6,7)
InChIKeyISPGXTFSITZAST-UHFFFAOYSA-N
MW433.44 g/mol
LogP5.52
Rot. Bonds3

About 4-[4-fluoro-2-(3-fluoro-4-methylphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid

4-[4-fluoro-2-(3-fluoro-4-methylphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid (PubChem CID 140503528) has the molecular formula C20H20F5NO2S and a molecular weight of 433.44 g/mol. Its IUPAC name is 4-[4-fluoro-2-(3-fluoro-4-methylphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-fluoro-2-(3-fluoro-4-methylphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid
PubChem CID140503528
Molecular FormulaC20H20F5NO2S
Molecular Weight433.44 g/mol
Exact Mass433.11
IUPAC Name4-[4-fluoro-2-(3-fluoro-4-methylphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(Sc2cc(F)ccc2C2CCNCC2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19F2NS.C2HF3O2/c1-12-2-4-15(11-17(12)20)22-18-10-14(19)3-5-16(18)13-6-8-21-9-7-13;3-2(4,5)1(6)7/h2-5,10-11,13,21H,6-9H2,1H3;(H,6,7)
InChIKeyISPGXTFSITZAST-UHFFFAOYSA-N
XLogP5.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.44
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-fluoro-2-(2-fluoro-4-methylphenyl)sulfanylphenyl]piperidine
CID 11381601
4-[5-methoxy-2-(4-methoxy-2-methylphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid
CID 158613641
3-(3-fluoro-4-piperidin-4-ylphenyl)piperidine-2,6-dione;2,2,2-trifluoroacetic acid
CID 175829694
(E)-but-2-enedioic acid;4-[2-(4-chloro-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine
CID 160813578
methyl 2-(6-fluoro-4-piperidin-4-ylnaphthalen-2-yl)acetate;2,2,2-trifluoroacetic acid
CID 86686887
4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]piperidine;oxalic acid
CID 68685096
4-[5-fluoro-2-(4-methoxy-2-methylphenyl)sulfanylphenyl]piperidine
CID 11427529
4-[2-(4-methoxyphenyl)sulfanylphenyl]piperidine;oxalic acid
CID 68681781
5-fluoro-2-piperidin-4-ylaniline
CID 117103758
4-(5-fluoro-2-propan-2-ylphenyl)piperidine
CID 84788145
3-(5-fluoro-2-methylphenyl)pyrrolidine;hydrochloride
CID 169498179
2-(5-fluoro-2-methoxyphenyl)-N-(3-piperidin-4-ylphenyl)acetamide;2,2,2-trifluoroacetic acid
CID 172895401

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-(3-fluoro-4-methylphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-fluoro-2-(3-fluoro-4-methylphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid (CID 140503528) is 4-[4-fluoro-2-(3-fluoro-4-methylphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-fluoro-2-(3-fluoro-4-methylphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-fluoro-2-(3-fluoro-4-methylphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid is Cc1ccc(Sc2cc(F)ccc2C2CCNCC2)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-fluoro-2-(3-fluoro-4-methylphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is ISPGXTFSITZAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NS.C2HF3O2/c1-12-2-4-15(11-17(12)20)22-18-10-14(19)3-5-16(18)13-6-8-21-9-7-13;3-2(4,5)1(6)7/h2-5,10-11,13,21H,6-9H2,1H3;(H,6,7).
What are the key properties of 4-[4-fluoro-2-(3-fluoro-4-methylphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid?
4-[4-fluoro-2-(3-fluoro-4-methylphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 433.44 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-(3-fluoro-4-methylphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 140503528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).