2,2,2-trifluoro-N-[2-(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]ethanamine

C14H20F3NOS — CID 83985670

IUPAC2,2,2-trifluoro-N-[2-(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]ethanamine
SMILESCOC1CCC(C)c2sc(CCNCC(F)(F)F)cc21
InChIInChI=1S/C14H20F3NOS/c1-9-3-4-12(19-2)11-7-10(20-13(9)11)5-6-18-8-14(15,16)17/h7,9,12,18H,3-6,8H2,1-2H3
InChIKeyJKQHQAPIAJIPAI-UHFFFAOYSA-N
MW307.38 g/mol
LogP4.03
Rot. Bonds5

About 2,2,2-trifluoro-N-[2-(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]ethanamine

2,2,2-trifluoro-N-[2-(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]ethanamine (PubChem CID 83985670) has the molecular formula C14H20F3NOS and a molecular weight of 307.38 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]ethanamine
PubChem CID83985670
Molecular FormulaC14H20F3NOS
Molecular Weight307.38 g/mol
Exact Mass307.12
IUPAC Name2,2,2-trifluoro-N-[2-(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]ethanamine
SMILESCOC1CCC(C)c2sc(CCNCC(F)(F)F)cc21
InChIInChI=1S/C14H20F3NOS/c1-9-3-4-12(19-2)11-7-10(20-13(9)11)5-6-18-8-14(15,16)17/h7,9,12,18H,3-6,8H2,1-2H3
InChIKeyJKQHQAPIAJIPAI-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
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
(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
N-methyl-1-[(4R,7S)-4-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]methanamine
CID 167437518
1-(2-fluoro-7-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-N-methylmethanamine
CID 167437527
N-methyl-1-[(4R,7R)-4-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]methanamine
CID 167437536
N-methyl-1-[4-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]methanamine
CID 167437571
2-(Trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169137556
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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[2-(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]ethanamine (CID 83985670) is 2,2,2-trifluoro-N-[2-(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[2-(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]ethanamine is COC1CCC(C)c2sc(CCNCC(F)(F)F)cc21.
What is the InChIKey of 2,2,2-trifluoro-N-[2-(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]ethanamine?
The InChIKey is JKQHQAPIAJIPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NOS/c1-9-3-4-12(19-2)11-7-10(20-13(9)11)5-6-18-8-14(15,16)17/h7,9,12,18H,3-6,8H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-N-[2-(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]ethanamine?
2,2,2-trifluoro-N-[2-(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]ethanamine has a molecular weight of 307.38 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-(4-methoxy-7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]ethanamine is sourced from PubChem (CID 83985670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).