2-iodo-N-(2,2,3,3-tetrafluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C11H12F4INS — CID 114168997

IUPAC2-iodo-N-(2,2,3,3-tetrafluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFC(F)C(F)(F)CNC1CCCc2sc(I)cc21
InChIInChI=1S/C11H12F4INS/c12-10(13)11(14,15)5-17-7-2-1-3-8-6(7)4-9(16)18-8/h4,7,10,17H,1-3,5H2
InChIKeyGQXVINVQVBSYCX-UHFFFAOYSA-N
MW393.19 g/mol
LogP4.22
Rot. Bonds4

About 2-iodo-N-(2,2,3,3-tetrafluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-iodo-N-(2,2,3,3-tetrafluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 114168997) has the molecular formula C11H12F4INS and a molecular weight of 393.19 g/mol. Its IUPAC name is 2-iodo-N-(2,2,3,3-tetrafluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-iodo-N-(2,2,3,3-tetrafluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID114168997
Molecular FormulaC11H12F4INS
Molecular Weight393.19 g/mol
Exact Mass392.97
IUPAC Name2-iodo-N-(2,2,3,3-tetrafluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFC(F)C(F)(F)CNC1CCCc2sc(I)cc21
InChIInChI=1S/C11H12F4INS/c12-10(13)11(14,15)5-17-7-2-1-3-8-6(7)4-9(16)18-8/h4,7,10,17H,1-3,5H2
InChIKeyGQXVINVQVBSYCX-UHFFFAOYSA-N
XLogP4.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.19
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-(2,2,3,3-tetrafluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-iodo-N-(2,2,3,3-tetrafluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 114168997) is 2-iodo-N-(2,2,3,3-tetrafluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-iodo-N-(2,2,3,3-tetrafluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-iodo-N-(2,2,3,3-tetrafluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is FC(F)C(F)(F)CNC1CCCc2sc(I)cc21.
What is the InChIKey of 2-iodo-N-(2,2,3,3-tetrafluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is GQXVINVQVBSYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4INS/c12-10(13)11(14,15)5-17-7-2-1-3-8-6(7)4-9(16)18-8/h4,7,10,17H,1-3,5H2.
What are the key properties of 2-iodo-N-(2,2,3,3-tetrafluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-iodo-N-(2,2,3,3-tetrafluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 393.19 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-(2,2,3,3-tetrafluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 114168997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).