2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylic acid

C12H12ClF2NO3S — CID 67170009

IUPAC2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C12H12ClF2NO3S/c13-8-5-7-9(20-8)11(19-6-12(7,14)15)1-3-16(4-2-11)10(17)18/h5H,1-4,6H2,(H,17,18)
InChIKeyIOJRTJPJZPQAEW-UHFFFAOYSA-N
MW323.75 g/mol
LogP3.49
Rot. Bonds

About 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylic acid

2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylic acid (PubChem CID 67170009) has the molecular formula C12H12ClF2NO3S and a molecular weight of 323.75 g/mol. Its IUPAC name is 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylic acid.

Molecular Properties

Compound Name2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylic acid
PubChem CID67170009
Molecular FormulaC12H12ClF2NO3S
Molecular Weight323.75 g/mol
Exact Mass323.02
IUPAC Name2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C12H12ClF2NO3S/c13-8-5-7-9(20-8)11(19-6-12(7,14)15)1-3-16(4-2-11)10(17)18/h5H,1-4,6H2,(H,17,18)
InChIKeyIOJRTJPJZPQAEW-UHFFFAOYSA-N
XLogP3.49
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.75
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylic acid?
The IUPAC name of 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylic acid (CID 67170009) is 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylic acid.
What is the SMILES notation for 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylic acid?
The canonical SMILES for 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylic acid is O=C(O)N1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.
What is the InChIKey of 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylic acid?
The InChIKey is IOJRTJPJZPQAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2NO3S/c13-8-5-7-9(20-8)11(19-6-12(7,14)15)1-3-16(4-2-11)10(17)18/h5H,1-4,6H2,(H,17,18).
What are the key properties of 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylic acid?
2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylic acid has a molecular weight of 323.75 g/mol, XLogP of 3.49, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylic acid is sourced from PubChem (CID 67170009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).