3-[[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]methyl]-2-phenylpiperidin-1-amine

C20H23F3N2OS — CID 19696665

IUPAC3-[[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]methyl]-2-phenylpiperidin-1-amine
SMILESCOc1ccc(SC(F)(F)F)cc1CC1CCCN(N)C1c1ccccc1
InChIInChI=1S/C20H23F3N2OS/c1-26-18-10-9-17(27-20(21,22)23)13-16(18)12-15-8-5-11-25(24)19(15)14-6-3-2-4-7-14/h2-4,6-7,9-10,13,15,19H,5,8,11-12,24H2,1H3
InChIKeyCHAMSYDUZCBIJI-UHFFFAOYSA-N
MW396.48 g/mol
LogP5.18
Rot. Bonds5

About 3-[[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]methyl]-2-phenylpiperidin-1-amine

3-[[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]methyl]-2-phenylpiperidin-1-amine (PubChem CID 19696665) has the molecular formula C20H23F3N2OS and a molecular weight of 396.48 g/mol. Its IUPAC name is 3-[[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]methyl]-2-phenylpiperidin-1-amine.

Molecular Properties

Compound Name3-[[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]methyl]-2-phenylpiperidin-1-amine
PubChem CID19696665
Molecular FormulaC20H23F3N2OS
Molecular Weight396.48 g/mol
Exact Mass396.15
IUPAC Name3-[[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]methyl]-2-phenylpiperidin-1-amine
SMILESCOc1ccc(SC(F)(F)F)cc1CC1CCCN(N)C1c1ccccc1
InChIInChI=1S/C20H23F3N2OS/c1-26-18-10-9-17(27-20(21,22)23)13-16(18)12-15-8-5-11-25(24)19(15)14-6-3-2-4-7-14/h2-4,6-7,9-10,13,15,19H,5,8,11-12,24H2,1H3
InChIKeyCHAMSYDUZCBIJI-UHFFFAOYSA-N
XLogP5.18
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.48
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]methyl]-2-phenylpiperidin-1-amine?
The IUPAC name of 3-[[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]methyl]-2-phenylpiperidin-1-amine (CID 19696665) is 3-[[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]methyl]-2-phenylpiperidin-1-amine.
What is the SMILES notation for 3-[[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]methyl]-2-phenylpiperidin-1-amine?
The canonical SMILES for 3-[[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]methyl]-2-phenylpiperidin-1-amine is COc1ccc(SC(F)(F)F)cc1CC1CCCN(N)C1c1ccccc1.
What is the InChIKey of 3-[[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]methyl]-2-phenylpiperidin-1-amine?
The InChIKey is CHAMSYDUZCBIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2OS/c1-26-18-10-9-17(27-20(21,22)23)13-16(18)12-15-8-5-11-25(24)19(15)14-6-3-2-4-7-14/h2-4,6-7,9-10,13,15,19H,5,8,11-12,24H2,1H3.
What are the key properties of 3-[[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]methyl]-2-phenylpiperidin-1-amine?
3-[[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]methyl]-2-phenylpiperidin-1-amine has a molecular weight of 396.48 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]methyl]-2-phenylpiperidin-1-amine is sourced from PubChem (CID 19696665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).