N-[2-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]-2,2,2-trifluoroethanamine

C14H20F3NOS — CID 83985563

IUPACN-[2-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]-2,2,2-trifluoroethanamine
SMILESCCOC1CCCc2sc(CCNCC(F)(F)F)cc21
InChIInChI=1S/C14H20F3NOS/c1-2-19-12-4-3-5-13-11(12)8-10(20-13)6-7-18-9-14(15,16)17/h8,12,18H,2-7,9H2,1H3
InChIKeyGULUNBIASWQITB-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.86
Rot. Bonds6

About N-[2-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]-2,2,2-trifluoroethanamine

N-[2-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]-2,2,2-trifluoroethanamine (PubChem CID 83985563) has the molecular formula C14H20F3NOS and a molecular weight of 307.38 g/mol. Its IUPAC name is N-[2-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[2-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]-2,2,2-trifluoroethanamine
PubChem CID83985563
Molecular FormulaC14H20F3NOS
Molecular Weight307.38 g/mol
Exact Mass307.12
IUPAC NameN-[2-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]-2,2,2-trifluoroethanamine
SMILESCCOC1CCCc2sc(CCNCC(F)(F)F)cc21
InChIInChI=1S/C14H20F3NOS/c1-2-19-12-4-3-5-13-11(12)8-10(20-13)6-7-18-9-14(15,16)17/h8,12,18H,2-7,9H2,1H3
InChIKeyGULUNBIASWQITB-UHFFFAOYSA-N
XLogP3.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.86
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

2-Fluorospiro(4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine)
CID 52951552
[2-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methanamine
CID 53237588
2,4,4-trifluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
CID 58268546
N-methyl-1-[2-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methanamine
CID 68334692
1-(2-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-N-methylmethanamine
CID 68334699
1-[(4R)-2-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-N-methylmethanamine
CID 89532690
1-(2-fluoro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-N-methylmethanamine
CID 89532928
1-[(4S)-2-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-N-methylmethanamine
CID 89532933
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[2-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]-2,2,2-trifluoroethanamine (CID 83985563) is N-[2-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[2-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[2-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]-2,2,2-trifluoroethanamine is CCOC1CCCc2sc(CCNCC(F)(F)F)cc21.
What is the InChIKey of N-[2-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]-2,2,2-trifluoroethanamine?
The InChIKey is GULUNBIASWQITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NOS/c1-2-19-12-4-3-5-13-11(12)8-10(20-13)6-7-18-9-14(15,16)17/h8,12,18H,2-7,9H2,1H3.
What are the key properties of N-[2-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]-2,2,2-trifluoroethanamine?
N-[2-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]-2,2,2-trifluoroethanamine has a molecular weight of 307.38 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 83985563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).