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

C14H20F3NOS — CID 83985506

IUPAC1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine
SMILESCOC1CCCc2sc(CC(C)NCC(F)(F)F)cc21
InChIInChI=1S/C14H20F3NOS/c1-9(18-8-14(15,16)17)6-10-7-11-12(19-2)4-3-5-13(11)20-10/h7,9,12,18H,3-6,8H2,1-2H3
InChIKeyBIJQUPPQCRONQS-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.85
Rot. Bonds5

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

1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine (PubChem CID 83985506) has the molecular formula C14H20F3NOS and a molecular weight of 307.38 g/mol. Its IUPAC name is 1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine.

Molecular Properties

Compound Name1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine
PubChem CID83985506
Molecular FormulaC14H20F3NOS
Molecular Weight307.38 g/mol
Exact Mass307.12
IUPAC Name1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine
SMILESCOC1CCCc2sc(CC(C)NCC(F)(F)F)cc21
InChIInChI=1S/C14H20F3NOS/c1-9(18-8-14(15,16)17)6-10-7-11-12(19-2)4-3-5-13(11)20-10/h7,9,12,18H,3-6,8H2,1-2H3
InChIKeyBIJQUPPQCRONQS-UHFFFAOYSA-N
XLogP3.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-methyl-1-[2-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methanamine
CID 68334692
1-(2-fluoro-6,7,8,9-tetrahydro-4H-thieno[3,2-c]oxocin-4-yl)-N-methylmethanamine
CID 123376420
ethane;N-methyl-1-[2-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methanamine
CID 142603267
ethane;[2-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methanamine
CID 142603310
N-[(2-fluoro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)methyl]ethanamine
CID 156081532
(2'S,6'R)-2',6'-dimethyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 164725572
(2'S,6'S)-2',6'-dimethyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 164725575
(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
Acetylene;2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169137555
2-(Trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169137556

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine?
The IUPAC name of 1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine (CID 83985506) is 1-(4-methoxy-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-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine?
The canonical SMILES for 1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine is COC1CCCc2sc(CC(C)NCC(F)(F)F)cc21.
What is the InChIKey of 1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine?
The InChIKey is BIJQUPPQCRONQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NOS/c1-9(18-8-14(15,16)17)6-10-7-11-12(19-2)4-3-5-13(11)20-10/h7,9,12,18H,3-6,8H2,1-2H3.
What are the key properties of 1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine?
1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine has a molecular weight of 307.38 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine is sourced from PubChem (CID 83985506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).