2,2,2-trifluoro-N-(spiro[5,7-dihydrothieno[2,3-c]pyran-4,1'-cyclopropane]-7-ylmethyl)ethanamine

C12H14F3NOS — CID 165391226

IUPAC2,2,2-trifluoro-N-(spiro[5,7-dihydrothieno[2,3-c]pyran-4,1'-cyclopropane]-7-ylmethyl)ethanamine
SMILESFC(F)(F)CNCC1OCC2(CC2)c2ccsc21
InChIInChI=1S/C12H14F3NOS/c13-12(14,15)6-16-5-9-10-8(1-4-18-10)11(2-3-11)7-17-9/h1,4,9,16H,2-3,5-7H2
InChIKeyKFHUOHYITHTWJS-UHFFFAOYSA-N
MW277.31 g/mol
LogP3.00
Rot. Bonds3

About 2,2,2-trifluoro-N-(spiro[5,7-dihydrothieno[2,3-c]pyran-4,1'-cyclopropane]-7-ylmethyl)ethanamine

2,2,2-trifluoro-N-(spiro[5,7-dihydrothieno[2,3-c]pyran-4,1'-cyclopropane]-7-ylmethyl)ethanamine (PubChem CID 165391226) has the molecular formula C12H14F3NOS and a molecular weight of 277.31 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(spiro[5,7-dihydrothieno[2,3-c]pyran-4,1'-cyclopropane]-7-ylmethyl)ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(spiro[5,7-dihydrothieno[2,3-c]pyran-4,1'-cyclopropane]-7-ylmethyl)ethanamine
PubChem CID165391226
Molecular FormulaC12H14F3NOS
Molecular Weight277.31 g/mol
Exact Mass277.07
IUPAC Name2,2,2-trifluoro-N-(spiro[5,7-dihydrothieno[2,3-c]pyran-4,1'-cyclopropane]-7-ylmethyl)ethanamine
SMILESFC(F)(F)CNCC1OCC2(CC2)c2ccsc21
InChIInChI=1S/C12H14F3NOS/c13-12(14,15)6-16-5-9-10-8(1-4-18-10)11(2-3-11)7-17-9/h1,4,9,16H,2-3,5-7H2
InChIKeyKFHUOHYITHTWJS-UHFFFAOYSA-N
XLogP3.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(spiro[5,7-dihydrothieno[2,3-c]pyran-4,1'-cyclopropane]-7-ylmethyl)ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-(spiro[5,7-dihydrothieno[2,3-c]pyran-4,1'-cyclopropane]-7-ylmethyl)ethanamine (CID 165391226) is 2,2,2-trifluoro-N-(spiro[5,7-dihydrothieno[2,3-c]pyran-4,1'-cyclopropane]-7-ylmethyl)ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-(spiro[5,7-dihydrothieno[2,3-c]pyran-4,1'-cyclopropane]-7-ylmethyl)ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-(spiro[5,7-dihydrothieno[2,3-c]pyran-4,1'-cyclopropane]-7-ylmethyl)ethanamine is FC(F)(F)CNCC1OCC2(CC2)c2ccsc21.
What is the InChIKey of 2,2,2-trifluoro-N-(spiro[5,7-dihydrothieno[2,3-c]pyran-4,1'-cyclopropane]-7-ylmethyl)ethanamine?
The InChIKey is KFHUOHYITHTWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NOS/c13-12(14,15)6-16-5-9-10-8(1-4-18-10)11(2-3-11)7-17-9/h1,4,9,16H,2-3,5-7H2.
What are the key properties of 2,2,2-trifluoro-N-(spiro[5,7-dihydrothieno[2,3-c]pyran-4,1'-cyclopropane]-7-ylmethyl)ethanamine?
2,2,2-trifluoro-N-(spiro[5,7-dihydrothieno[2,3-c]pyran-4,1'-cyclopropane]-7-ylmethyl)ethanamine has a molecular weight of 277.31 g/mol, XLogP of 3.00, 3 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-(spiro[5,7-dihydrothieno[2,3-c]pyran-4,1'-cyclopropane]-7-ylmethyl)ethanamine is sourced from PubChem (CID 165391226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).