(2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-4-ol

C14H18F3NOS — CID 169139812

IUPAC(2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-4-ol
SMILESC[C@H]1CC2(CCN1)CCC(O)c1cc(C(F)(F)F)sc12
InChIInChI=1S/C14H18F3NOS/c1-8-7-13(4-5-18-8)3-2-10(19)9-6-11(14(15,16)17)20-12(9)13/h6,8,10,18-19H,2-5,7H2,1H3/t8-,10?,13?/m0/s1
InChIKeyGEKGKKLXFVSJBV-LUHBLDKBSA-N
MW305.37 g/mol
LogP3.60
Rot. Bonds

About (2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-4-ol

(2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-4-ol (PubChem CID 169139812) has the molecular formula C14H18F3NOS and a molecular weight of 305.37 g/mol. Its IUPAC name is (2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-4-ol.

Molecular Properties

Compound Name(2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-4-ol
PubChem CID169139812
Molecular FormulaC14H18F3NOS
Molecular Weight305.37 g/mol
Exact Mass305.11
IUPAC Name(2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-4-ol
SMILESC[C@H]1CC2(CCN1)CCC(O)c1cc(C(F)(F)F)sc12
InChIInChI=1S/C14H18F3NOS/c1-8-7-13(4-5-18-8)3-2-10(19)9-6-11(14(15,16)17)20-12(9)13/h6,8,10,18-19H,2-5,7H2,1H3/t8-,10?,13?/m0/s1
InChIKeyGEKGKKLXFVSJBV-LUHBLDKBSA-N
XLogP3.60
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-4-ol with MolForge

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

Launch Full Analysis

Related Compounds

2-[5-(Trifluoromethyl)-2-(2,4,6-trimethylpiperidin-4-yl)thiophen-3-yl]ethanol
CID 167024322
1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 83985506
1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 83985562
1-(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 83985669
2,2,2-trifluoro-N-[2-(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]ethanamine
CID 83985670
2-[2-(2,2,2-Trifluoroethylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol
CID 83985722
2-[2-(2,2,2-Trifluoroethylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol
CID 83985723
2-[(2,2,2-Trifluoroethylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol
CID 83985724
spiro[6,7-dihydro-4H-1-benzothiophene-5,2'-piperidine]-4-ol;hydrochloride
CID 19028861
spiro[6,7-dihydro-4H-1-benzothiophene-5,2'-piperidine]-4-ol
CID 19028862
2-ethyl-1'-[(2E)-2-[(2-methylsulfanylethylamino)methylidene]but-3-enyl]spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-4-ol
CID 169139299
(2,5-Dimethylthiophen-3-yl)-piperidin-2-ylmethanol
CID 64090157

Frequently Asked Questions

What is the IUPAC name of (2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-4-ol?
The IUPAC name of (2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-4-ol (CID 169139812) is (2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-4-ol.
What is the SMILES notation for (2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-4-ol?
The canonical SMILES for (2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-4-ol is C[C@H]1CC2(CCN1)CCC(O)c1cc(C(F)(F)F)sc12.
What is the InChIKey of (2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-4-ol?
The InChIKey is GEKGKKLXFVSJBV-LUHBLDKBSA-N. The full InChI is InChI=1S/C14H18F3NOS/c1-8-7-13(4-5-18-8)3-2-10(19)9-6-11(14(15,16)17)20-12(9)13/h6,8,10,18-19H,2-5,7H2,1H3/t8-,10?,13?/m0/s1.
What are the key properties of (2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-4-ol?
(2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-4-ol has a molecular weight of 305.37 g/mol, XLogP of 3.60, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-4-ol is sourced from PubChem (CID 169139812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).