1'-methyl-1-[3-(trifluoromethyl)phenyl]spiro[1H-2-benzothiophene-3,4'-piperidine]

C20H20F3NS — CID 12694082

IUPAC1'-methyl-1-[3-(trifluoromethyl)phenyl]spiro[1H-2-benzothiophene-3,4'-piperidine]
SMILESCN1CCC2(CC1)SC(c1cccc(C(F)(F)F)c1)c1ccccc12
InChIInChI=1S/C20H20F3NS/c1-24-11-9-19(10-12-24)17-8-3-2-7-16(17)18(25-19)14-5-4-6-15(13-14)20(21,22)23/h2-8,13,18H,9-12H2,1H3
InChIKeyTVIOYOFJJFOHFS-UHFFFAOYSA-N
MW363.45 g/mol
LogP5.46
Rot. Bonds1

About 1'-methyl-1-[3-(trifluoromethyl)phenyl]spiro[1H-2-benzothiophene-3,4'-piperidine]

1'-methyl-1-[3-(trifluoromethyl)phenyl]spiro[1H-2-benzothiophene-3,4'-piperidine] (PubChem CID 12694082) has the molecular formula C20H20F3NS and a molecular weight of 363.45 g/mol. Its IUPAC name is 1'-methyl-1-[3-(trifluoromethyl)phenyl]spiro[1H-2-benzothiophene-3,4'-piperidine].

Molecular Properties

Compound Name1'-methyl-1-[3-(trifluoromethyl)phenyl]spiro[1H-2-benzothiophene-3,4'-piperidine]
PubChem CID12694082
Molecular FormulaC20H20F3NS
Molecular Weight363.45 g/mol
Exact Mass363.13
IUPAC Name1'-methyl-1-[3-(trifluoromethyl)phenyl]spiro[1H-2-benzothiophene-3,4'-piperidine]
SMILESCN1CCC2(CC1)SC(c1cccc(C(F)(F)F)c1)c1ccccc12
InChIInChI=1S/C20H20F3NS/c1-24-11-9-19(10-12-24)17-8-3-2-7-16(17)18(25-19)14-5-4-6-15(13-14)20(21,22)23/h2-8,13,18H,9-12H2,1H3
InChIKeyTVIOYOFJJFOHFS-UHFFFAOYSA-N
XLogP5.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.45
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1'-methyl-1-[3-(trifluoromethyl)phenyl]spiro[1H-2-benzothiophene-3,4'-piperidine] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1'-methyl-1-[3-(trifluoromethyl)phenyl]spiro[1H-2-benzothiophene-3,4'-piperidine]?
The IUPAC name of 1'-methyl-1-[3-(trifluoromethyl)phenyl]spiro[1H-2-benzothiophene-3,4'-piperidine] (CID 12694082) is 1'-methyl-1-[3-(trifluoromethyl)phenyl]spiro[1H-2-benzothiophene-3,4'-piperidine].
What is the SMILES notation for 1'-methyl-1-[3-(trifluoromethyl)phenyl]spiro[1H-2-benzothiophene-3,4'-piperidine]?
The canonical SMILES for 1'-methyl-1-[3-(trifluoromethyl)phenyl]spiro[1H-2-benzothiophene-3,4'-piperidine] is CN1CCC2(CC1)SC(c1cccc(C(F)(F)F)c1)c1ccccc12.
What is the InChIKey of 1'-methyl-1-[3-(trifluoromethyl)phenyl]spiro[1H-2-benzothiophene-3,4'-piperidine]?
The InChIKey is TVIOYOFJJFOHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NS/c1-24-11-9-19(10-12-24)17-8-3-2-7-16(17)18(25-19)14-5-4-6-15(13-14)20(21,22)23/h2-8,13,18H,9-12H2,1H3.
What are the key properties of 1'-methyl-1-[3-(trifluoromethyl)phenyl]spiro[1H-2-benzothiophene-3,4'-piperidine]?
1'-methyl-1-[3-(trifluoromethyl)phenyl]spiro[1H-2-benzothiophene-3,4'-piperidine] has a molecular weight of 363.45 g/mol, XLogP of 5.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methyl-1-[3-(trifluoromethyl)phenyl]spiro[1H-2-benzothiophene-3,4'-piperidine] is sourced from PubChem (CID 12694082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).