4-[5-fluoro-2-(2-methoxyphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid

C20H21F4NO3S — CID 140503524

IUPAC4-[5-fluoro-2-(2-methoxyphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1Sc1ccc(F)cc1C1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20FNOS.C2HF3O2/c1-21-16-4-2-3-5-18(16)22-17-7-6-14(19)12-15(17)13-8-10-20-11-9-13;3-2(4,5)1(6)7/h2-7,12-13,20H,8-11H2,1H3;(H,6,7)
InChIKeyQMLRHCFJDJTVMT-UHFFFAOYSA-N
MW431.45 g/mol
LogP5.09
Rot. Bonds4

About 4-[5-fluoro-2-(2-methoxyphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid

4-[5-fluoro-2-(2-methoxyphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid (PubChem CID 140503524) has the molecular formula C20H21F4NO3S and a molecular weight of 431.45 g/mol. Its IUPAC name is 4-[5-fluoro-2-(2-methoxyphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[5-fluoro-2-(2-methoxyphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid
PubChem CID140503524
Molecular FormulaC20H21F4NO3S
Molecular Weight431.45 g/mol
Exact Mass431.12
IUPAC Name4-[5-fluoro-2-(2-methoxyphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1Sc1ccc(F)cc1C1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20FNOS.C2HF3O2/c1-21-16-4-2-3-5-18(16)22-17-7-6-14(19)12-15(17)13-8-10-20-11-9-13;3-2(4,5)1(6)7/h2-7,12-13,20H,8-11H2,1H3;(H,6,7)
InChIKeyQMLRHCFJDJTVMT-UHFFFAOYSA-N
XLogP5.09
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Benzeneethanamine, 2-((2-methoxyphenyl)thio)-N,alpha-dimethyl-, ethanedioate (1:1)
CID 3075828
Spiro(11H-dibenz(b,e)(1,4)oxathiepin-11,4'-piperidine), (Z)-2-butenedioate (1:1)
CID 6447706
4-[2-(4-Fluoro-3-methoxyphenyl)sulfanyl-5-methylphenyl]piperidine
CID 11186585
4-[5-Fluoro-2-(2-methoxyphenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine
CID 11232304
4-[2-Fluoro-6-(4-methoxy-2-methylphenyl)sulfanylphenyl]piperidine
CID 11244444
4-[2-Fluoro-6-(3-methoxyphenyl)sulfanylphenyl]piperidine
CID 11255590
4-[2-Fluoro-6-(2-fluoro-4-methoxyphenyl)sulfanylphenyl]piperidine
CID 11325144
4-[5-Fluoro-2-[4-(trifluoromethoxy)phenyl]sulfanylphenyl]piperidine
CID 11326200
4-[3-Fluoro-2-(4-methoxyphenyl)sulfanylphenyl]piperidine
CID 11336097
4-[2-(4-Fluorophenyl)sulfanyl-5-methoxyphenyl]piperidine
CID 11370540
4-[5-Fluoro-2-(3-methoxyphenyl)sulfanylphenyl]piperidine
CID 11381546
4-[2-(4-Fluoro-2-methylphenyl)sulfanyl-5-methoxyphenyl]piperidine
CID 11393397

Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-2-(2-methoxyphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[5-fluoro-2-(2-methoxyphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid (CID 140503524) is 4-[5-fluoro-2-(2-methoxyphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[5-fluoro-2-(2-methoxyphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[5-fluoro-2-(2-methoxyphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid is COc1ccccc1Sc1ccc(F)cc1C1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[5-fluoro-2-(2-methoxyphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is QMLRHCFJDJTVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNOS.C2HF3O2/c1-21-16-4-2-3-5-18(16)22-17-7-6-14(19)12-15(17)13-8-10-20-11-9-13;3-2(4,5)1(6)7/h2-7,12-13,20H,8-11H2,1H3;(H,6,7).
What are the key properties of 4-[5-fluoro-2-(2-methoxyphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid?
4-[5-fluoro-2-(2-methoxyphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 431.45 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-2-(2-methoxyphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 140503524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).