3-(2,3,5-trifluoro-4-methylsulfanylphenyl)piperidine

C12H14F3NS — CID 117407297

IUPAC3-(2,3,5-trifluoro-4-methylsulfanylphenyl)piperidine
SMILESCSc1c(F)cc(C2CCCNC2)c(F)c1F
InChIInChI=1S/C12H14F3NS/c1-17-12-9(13)5-8(10(14)11(12)15)7-3-2-4-16-6-7/h5,7,16H,2-4,6H2,1H3
InChIKeyQMWOJJACONQWBD-UHFFFAOYSA-N
MW261.31 g/mol
LogP3.29
Rot. Bonds2

About 3-(2,3,5-trifluoro-4-methylsulfanylphenyl)piperidine

3-(2,3,5-trifluoro-4-methylsulfanylphenyl)piperidine (PubChem CID 117407297) has the molecular formula C12H14F3NS and a molecular weight of 261.31 g/mol. Its IUPAC name is 3-(2,3,5-trifluoro-4-methylsulfanylphenyl)piperidine.

Molecular Properties

Compound Name3-(2,3,5-trifluoro-4-methylsulfanylphenyl)piperidine
PubChem CID117407297
Molecular FormulaC12H14F3NS
Molecular Weight261.31 g/mol
Exact Mass261.08
IUPAC Name3-(2,3,5-trifluoro-4-methylsulfanylphenyl)piperidine
SMILESCSc1c(F)cc(C2CCCNC2)c(F)c1F
InChIInChI=1S/C12H14F3NS/c1-17-12-9(13)5-8(10(14)11(12)15)7-3-2-4-16-6-7/h5,7,16H,2-4,6H2,1H3
InChIKeyQMWOJJACONQWBD-UHFFFAOYSA-N
XLogP3.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,3,4,5-tetrafluorophenyl)piperidine
CID 117116503
4,5-difluoro-2-piperidin-3-ylphenol
CID 84679573
2-fluoro-5-methyl-3-piperidin-3-ylphenol
CID 117298905
(3R)-3-(2,3-difluorophenyl)piperidine
CID 93478481
(3S)-3-[5-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride
CID 162471999
2-fluoro-5-piperidin-3-ylbenzene-1,4-diol
CID 117301308
3-(2-methyl-4-methylsulfanylphenyl)piperidine
CID 117317191
2-fluoro-4-methyl-6-piperidin-3-ylbenzene-1,3-diol
CID 84790142
(3S)-3-(2,3-difluoro-4-methoxyphenyl)piperidine
CID 99945848
3-(2,4-dimethoxy-3-methylsulfanylphenyl)piperidine
CID 117422244
2,4-difluoro-6-piperidin-3-ylphenol
CID 84782649
3-(5-ethyl-4-fluoro-2-methoxyphenyl)piperidine
CID 117347386

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,5-trifluoro-4-methylsulfanylphenyl)piperidine?
The IUPAC name of 3-(2,3,5-trifluoro-4-methylsulfanylphenyl)piperidine (CID 117407297) is 3-(2,3,5-trifluoro-4-methylsulfanylphenyl)piperidine.
What is the SMILES notation for 3-(2,3,5-trifluoro-4-methylsulfanylphenyl)piperidine?
The canonical SMILES for 3-(2,3,5-trifluoro-4-methylsulfanylphenyl)piperidine is CSc1c(F)cc(C2CCCNC2)c(F)c1F.
What is the InChIKey of 3-(2,3,5-trifluoro-4-methylsulfanylphenyl)piperidine?
The InChIKey is QMWOJJACONQWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NS/c1-17-12-9(13)5-8(10(14)11(12)15)7-3-2-4-16-6-7/h5,7,16H,2-4,6H2,1H3.
What are the key properties of 3-(2,3,5-trifluoro-4-methylsulfanylphenyl)piperidine?
3-(2,3,5-trifluoro-4-methylsulfanylphenyl)piperidine has a molecular weight of 261.31 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,5-trifluoro-4-methylsulfanylphenyl)piperidine is sourced from PubChem (CID 117407297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).