2-iodo-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C11H13F3INS2 — CID 114187429

IUPAC2-iodo-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFC(F)(F)SCCNC1CCCc2sc(I)cc21
InChIInChI=1S/C11H13F3INS2/c12-11(13,14)17-5-4-16-8-2-1-3-9-7(8)6-10(15)18-9/h6,8,16H,1-5H2
InChIKeyHRBPEMPWWAOVIO-UHFFFAOYSA-N
MW407.26 g/mol
LogP4.57
Rot. Bonds4

About 2-iodo-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-iodo-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 114187429) has the molecular formula C11H13F3INS2 and a molecular weight of 407.26 g/mol. Its IUPAC name is 2-iodo-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-iodo-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID114187429
Molecular FormulaC11H13F3INS2
Molecular Weight407.26 g/mol
Exact Mass406.95
IUPAC Name2-iodo-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFC(F)(F)SCCNC1CCCc2sc(I)cc21
InChIInChI=1S/C11H13F3INS2/c12-11(13,14)17-5-4-16-8-2-1-3-9-7(8)6-10(15)18-9/h6,8,16H,1-5H2
InChIKeyHRBPEMPWWAOVIO-UHFFFAOYSA-N
XLogP4.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(Trifluoromethyl)phenyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 2739390
4,5,6,7-Tetrahydro-1-benzothiophen-4-amine
CID 4216372
4,5,6,7-Tetrahydrobenzo[b]thiophen-4-amine hydrochloride
CID 17388600
1-(2,2-difluoroethyl)-N-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]piperidin-4-amine
CID 97602412
N-benzyl-2,2,2-trifluoro-1-thiophen-2-ylethanamine
CID 101053434
2,2,2-trifluoro-N-[(1S)-1-phenylethyl]-1-thiophen-2-ylethanamine
CID 101163483
7-(2,3-Difluorophenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine
CID 54276140
4,5,6,7-Tetrahydro-4-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine
CID 57948690
4-Trifluoromethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 59663093
4-Methyl-2-trifluoromethyl-4,5,6,7-tetrahydro-thieno[3,2-c]pyridine
CID 67193648
2-(Trifluoromethyl)-4,5,6,7-tetrahydrothieno[3,2-C]pyridine
CID 72213191
4-(Fluoromethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 89011062

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-iodo-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 114187429) is 2-iodo-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-iodo-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-iodo-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is FC(F)(F)SCCNC1CCCc2sc(I)cc21.
What is the InChIKey of 2-iodo-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is HRBPEMPWWAOVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3INS2/c12-11(13,14)17-5-4-16-8-2-1-3-9-7(8)6-10(15)18-9/h6,8,16H,1-5H2.
What are the key properties of 2-iodo-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-iodo-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 407.26 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 114187429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).