2-[[2,5-bis(methylsulfanyl)-4-(trifluoromethyl)phenyl]methyl]piperidine

C15H20F3NS2 — CID 178136976

IUPAC2-[[2,5-bis(methylsulfanyl)-4-(trifluoromethyl)phenyl]methyl]piperidine
SMILESCSc1cc(C(F)(F)F)c(SC)cc1CC1CCCCN1
InChIInChI=1S/C15H20F3NS2/c1-20-13-9-12(15(16,17)18)14(21-2)8-10(13)7-11-5-3-4-6-19-11/h8-9,11,19H,3-7H2,1-2H3
InChIKeyDDAHBMSAHLIPHW-UHFFFAOYSA-N
MW335.46 g/mol
LogP4.83
Rot. Bonds4

About 2-[[2,5-bis(methylsulfanyl)-4-(trifluoromethyl)phenyl]methyl]piperidine

2-[[2,5-bis(methylsulfanyl)-4-(trifluoromethyl)phenyl]methyl]piperidine (PubChem CID 178136976) has the molecular formula C15H20F3NS2 and a molecular weight of 335.46 g/mol. Its IUPAC name is 2-[[2,5-bis(methylsulfanyl)-4-(trifluoromethyl)phenyl]methyl]piperidine.

Molecular Properties

Compound Name2-[[2,5-bis(methylsulfanyl)-4-(trifluoromethyl)phenyl]methyl]piperidine
PubChem CID178136976
Molecular FormulaC15H20F3NS2
Molecular Weight335.46 g/mol
Exact Mass335.10
IUPAC Name2-[[2,5-bis(methylsulfanyl)-4-(trifluoromethyl)phenyl]methyl]piperidine
SMILESCSc1cc(C(F)(F)F)c(SC)cc1CC1CCCCN1
InChIInChI=1S/C15H20F3NS2/c1-20-13-9-12(15(16,17)18)14(21-2)8-10(13)7-11-5-3-4-6-19-11/h8-9,11,19H,3-7H2,1-2H3
InChIKeyDDAHBMSAHLIPHW-UHFFFAOYSA-N
XLogP4.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.46
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4,5-dimethyl-2-methylsulfanylphenyl)methyl]pyrrolidine
CID 117343802
2-[(2-fluoro-4-methyl-5-methylsulfanylphenyl)methyl]pyrrolidine
CID 117351620
2-[[2-methoxy-5-methylsulfanyl-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine
CID 178136877
2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperidine
CID 117435551
2-chloro-4-(piperidin-2-ylmethyl)-5-(trifluoromethyl)phenol
CID 117473840
2-[(2,3-difluoro-5-propan-2-ylphenyl)methyl]piperidine
CID 117386486
2-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine
CID 117393114
2-[(3,5-difluorophenyl)methyl]piperidine
CID 62791911
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methyl-1-piperidin-2-ylmethanamine
CID 106622812
2-[(2,3,5-trifluorophenyl)methyl]piperidine
CID 117118174
2-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]piperidine
CID 117445162
2-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methyl]pyrrolidine
CID 117359803

Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-bis(methylsulfanyl)-4-(trifluoromethyl)phenyl]methyl]piperidine?
The IUPAC name of 2-[[2,5-bis(methylsulfanyl)-4-(trifluoromethyl)phenyl]methyl]piperidine (CID 178136976) is 2-[[2,5-bis(methylsulfanyl)-4-(trifluoromethyl)phenyl]methyl]piperidine.
What is the SMILES notation for 2-[[2,5-bis(methylsulfanyl)-4-(trifluoromethyl)phenyl]methyl]piperidine?
The canonical SMILES for 2-[[2,5-bis(methylsulfanyl)-4-(trifluoromethyl)phenyl]methyl]piperidine is CSc1cc(C(F)(F)F)c(SC)cc1CC1CCCCN1.
What is the InChIKey of 2-[[2,5-bis(methylsulfanyl)-4-(trifluoromethyl)phenyl]methyl]piperidine?
The InChIKey is DDAHBMSAHLIPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NS2/c1-20-13-9-12(15(16,17)18)14(21-2)8-10(13)7-11-5-3-4-6-19-11/h8-9,11,19H,3-7H2,1-2H3.
What are the key properties of 2-[[2,5-bis(methylsulfanyl)-4-(trifluoromethyl)phenyl]methyl]piperidine?
2-[[2,5-bis(methylsulfanyl)-4-(trifluoromethyl)phenyl]methyl]piperidine has a molecular weight of 335.46 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5-bis(methylsulfanyl)-4-(trifluoromethyl)phenyl]methyl]piperidine is sourced from PubChem (CID 178136976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).