1-(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine

C15H22F3NOS — CID 83985669

IUPAC1-(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine
SMILESCOC1CCC(C)c2sc(CC(C)NCC(F)(F)F)cc21
InChIInChI=1S/C15H22F3NOS/c1-9-4-5-13(20-3)12-7-11(21-14(9)12)6-10(2)19-8-15(16,17)18/h7,9-10,13,19H,4-6,8H2,1-3H3
InChIKeyFJYNXVNEZSBTKI-UHFFFAOYSA-N
MW321.41 g/mol
LogP4.42
Rot. Bonds5

About 1-(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine

1-(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine (PubChem CID 83985669) has the molecular formula C15H22F3NOS and a molecular weight of 321.41 g/mol. Its IUPAC name is 1-(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine.

Molecular Properties

Compound Name1-(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine
PubChem CID83985669
Molecular FormulaC15H22F3NOS
Molecular Weight321.41 g/mol
Exact Mass321.14
IUPAC Name1-(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine
SMILESCOC1CCC(C)c2sc(CC(C)NCC(F)(F)F)cc21
InChIInChI=1S/C15H22F3NOS/c1-9-4-5-13(20-3)12-7-11(21-14(9)12)6-10(2)19-8-15(16,17)18/h7,9-10,13,19H,4-6,8H2,1-3H3
InChIKeyFJYNXVNEZSBTKI-UHFFFAOYSA-N
XLogP4.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine 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

N-methyl-1-[2-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methanamine
CID 68334692
ethane;N-methyl-1-[2-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methanamine
CID 142603267
(2'R,6'S)-2-(2,2-difluoroethyl)-2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725625
(2'S,6'R)-2',6'-dimethyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725672
(2'R,6'S)-2-(3,3-difluorocyclobutyl)-2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725712
(2'R)-2'-ethenyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169138676
(2'S,4R)-2',7-dimethyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169139097
(2'S)-2-(2,2-difluoroethyl)-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169139228
(2'S,4R)-2-(2,2-difluoroethyl)-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169139557
Ethane;2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139563
(2'S,7R)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139778
(2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-4-ol
CID 169139812

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine?
The IUPAC name of 1-(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine (CID 83985669) is 1-(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine.
What is the SMILES notation for 1-(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine?
The canonical SMILES for 1-(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine is COC1CCC(C)c2sc(CC(C)NCC(F)(F)F)cc21.
What is the InChIKey of 1-(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine?
The InChIKey is FJYNXVNEZSBTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NOS/c1-9-4-5-13(20-3)12-7-11(21-14(9)12)6-10(2)19-8-15(16,17)18/h7,9-10,13,19H,4-6,8H2,1-3H3.
What are the key properties of 1-(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine?
1-(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine has a molecular weight of 321.41 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine is sourced from PubChem (CID 83985669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).