2,2,2-trifluoro-N-(spiro[4,6-dihydrothieno[3,2-c]pyran-7,1'-cyclopropane]-4-ylmethyl)acetamide

C12H12F3NO2S — CID 170648860

IUPAC2,2,2-trifluoro-N-(spiro[4,6-dihydrothieno[3,2-c]pyran-7,1'-cyclopropane]-4-ylmethyl)acetamide
SMILESO=C(NCC1OCC2(CC2)c2sccc21)C(F)(F)F
InChIInChI=1S/C12H12F3NO2S/c13-12(14,15)10(17)16-5-8-7-1-4-19-9(7)11(2-3-11)6-18-8/h1,4,8H,2-3,5-6H2,(H,16,17)
InChIKeyIQIXLIDAGBZKOO-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.53
Rot. Bonds2

About 2,2,2-trifluoro-N-(spiro[4,6-dihydrothieno[3,2-c]pyran-7,1'-cyclopropane]-4-ylmethyl)acetamide

2,2,2-trifluoro-N-(spiro[4,6-dihydrothieno[3,2-c]pyran-7,1'-cyclopropane]-4-ylmethyl)acetamide (PubChem CID 170648860) has the molecular formula C12H12F3NO2S and a molecular weight of 291.29 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(spiro[4,6-dihydrothieno[3,2-c]pyran-7,1'-cyclopropane]-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(spiro[4,6-dihydrothieno[3,2-c]pyran-7,1'-cyclopropane]-4-ylmethyl)acetamide
PubChem CID170648860
Molecular FormulaC12H12F3NO2S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Name2,2,2-trifluoro-N-(spiro[4,6-dihydrothieno[3,2-c]pyran-7,1'-cyclopropane]-4-ylmethyl)acetamide
SMILESO=C(NCC1OCC2(CC2)c2sccc21)C(F)(F)F
InChIInChI=1S/C12H12F3NO2S/c13-12(14,15)10(17)16-5-8-7-1-4-19-9(7)11(2-3-11)6-18-8/h1,4,8H,2-3,5-6H2,(H,16,17)
InChIKeyIQIXLIDAGBZKOO-UHFFFAOYSA-N
XLogP2.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.53
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[4,6-dihydrothieno[3,2-c]pyran-7,1'-cyclopropane]-4-ylmethyl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(spiro[4,6-dihydrothieno[3,2-c]pyran-7,1'-cyclopropane]-4-ylmethyl)acetamide (CID 170648860) is 2,2,2-trifluoro-N-(spiro[4,6-dihydrothieno[3,2-c]pyran-7,1'-cyclopropane]-4-ylmethyl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(spiro[4,6-dihydrothieno[3,2-c]pyran-7,1'-cyclopropane]-4-ylmethyl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(spiro[4,6-dihydrothieno[3,2-c]pyran-7,1'-cyclopropane]-4-ylmethyl)acetamide is O=C(NCC1OCC2(CC2)c2sccc21)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-(spiro[4,6-dihydrothieno[3,2-c]pyran-7,1'-cyclopropane]-4-ylmethyl)acetamide?
The InChIKey is IQIXLIDAGBZKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2S/c13-12(14,15)10(17)16-5-8-7-1-4-19-9(7)11(2-3-11)6-18-8/h1,4,8H,2-3,5-6H2,(H,16,17).
What are the key properties of 2,2,2-trifluoro-N-(spiro[4,6-dihydrothieno[3,2-c]pyran-7,1'-cyclopropane]-4-ylmethyl)acetamide?
2,2,2-trifluoro-N-(spiro[4,6-dihydrothieno[3,2-c]pyran-7,1'-cyclopropane]-4-ylmethyl)acetamide has a molecular weight of 291.29 g/mol, XLogP of 2.53, 2 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[4,6-dihydrothieno[3,2-c]pyran-7,1'-cyclopropane]-4-ylmethyl)acetamide is sourced from PubChem (CID 170648860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).