1-methyl-4-[2-[2-(trifluoromethyl)phenyl]sulfanylphenoxy]piperidine;oxalic acid

C21H22F3NO5S — CID 14400560

IUPAC1-methyl-4-[2-[2-(trifluoromethyl)phenyl]sulfanylphenoxy]piperidine;oxalic acid
SMILESCN1CCC(Oc2ccccc2Sc2ccccc2C(F)(F)F)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H20F3NOS.C2H2O4/c1-23-12-10-14(11-13-23)24-16-7-3-5-9-18(16)25-17-8-4-2-6-15(17)19(20,21)22;3-1(4)2(5)6/h2-9,14H,10-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyPWRXMILDLPHRBJ-UHFFFAOYSA-N
MW457.47 g/mol
LogP4.49
Rot. Bonds4

About 1-methyl-4-[2-[2-(trifluoromethyl)phenyl]sulfanylphenoxy]piperidine;oxalic acid

1-methyl-4-[2-[2-(trifluoromethyl)phenyl]sulfanylphenoxy]piperidine;oxalic acid (PubChem CID 14400560) has the molecular formula C21H22F3NO5S and a molecular weight of 457.47 g/mol. Its IUPAC name is 1-methyl-4-[2-[2-(trifluoromethyl)phenyl]sulfanylphenoxy]piperidine;oxalic acid.

Molecular Properties

Compound Name1-methyl-4-[2-[2-(trifluoromethyl)phenyl]sulfanylphenoxy]piperidine;oxalic acid
PubChem CID14400560
Molecular FormulaC21H22F3NO5S
Molecular Weight457.47 g/mol
Exact Mass457.12
IUPAC Name1-methyl-4-[2-[2-(trifluoromethyl)phenyl]sulfanylphenoxy]piperidine;oxalic acid
SMILESCN1CCC(Oc2ccccc2Sc2ccccc2C(F)(F)F)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H20F3NOS.C2H2O4/c1-23-12-10-14(11-13-23)24-16-7-3-5-9-18(16)25-17-8-4-2-6-15(17)19(20,21)22;3-1(4)2(5)6/h2-9,14H,10-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyPWRXMILDLPHRBJ-UHFFFAOYSA-N
XLogP4.49
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[2-(trifluoromethyl)phenyl]sulfanylphenoxy]piperidine;oxalic acid?
The IUPAC name of 1-methyl-4-[2-[2-(trifluoromethyl)phenyl]sulfanylphenoxy]piperidine;oxalic acid (CID 14400560) is 1-methyl-4-[2-[2-(trifluoromethyl)phenyl]sulfanylphenoxy]piperidine;oxalic acid.
What is the SMILES notation for 1-methyl-4-[2-[2-(trifluoromethyl)phenyl]sulfanylphenoxy]piperidine;oxalic acid?
The canonical SMILES for 1-methyl-4-[2-[2-(trifluoromethyl)phenyl]sulfanylphenoxy]piperidine;oxalic acid is CN1CCC(Oc2ccccc2Sc2ccccc2C(F)(F)F)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-methyl-4-[2-[2-(trifluoromethyl)phenyl]sulfanylphenoxy]piperidine;oxalic acid?
The InChIKey is PWRXMILDLPHRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NOS.C2H2O4/c1-23-12-10-14(11-13-23)24-16-7-3-5-9-18(16)25-17-8-4-2-6-15(17)19(20,21)22;3-1(4)2(5)6/h2-9,14H,10-13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-methyl-4-[2-[2-(trifluoromethyl)phenyl]sulfanylphenoxy]piperidine;oxalic acid?
1-methyl-4-[2-[2-(trifluoromethyl)phenyl]sulfanylphenoxy]piperidine;oxalic acid has a molecular weight of 457.47 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[2-(trifluoromethyl)phenyl]sulfanylphenoxy]piperidine;oxalic acid is sourced from PubChem (CID 14400560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).