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

C12H11ClF2NO3S- — CID 152757182

IUPAC2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
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)/p-1
InChIKeyIOJRTJPJZPQAEW-UHFFFAOYSA-M
MW322.74 g/mol
LogP2.16
Rot. Bonds

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

2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate (PubChem CID 152757182) has the molecular formula C12H11ClF2NO3S- and a molecular weight of 322.74 g/mol. Its IUPAC name is 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Name2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
PubChem CID152757182
Molecular FormulaC12H11ClF2NO3S-
Molecular Weight322.74 g/mol
Exact Mass322.01
IUPAC Name2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
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)/p-1
InChIKeyIOJRTJPJZPQAEW-UHFFFAOYSA-M
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.74
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2'-Chloro-4',4'-difluoro-4',5'-dihydrospiro[piperidine-4,7'-[7H]thieno[2,3-c]pyran]
CID 58268598
Tert-butyl 4-[5-chloro-3-(1,1-difluoro-2-hydroxyethyl)thiophen-2-yl]-4-hydroxypiperidine-1-carboxylate
CID 134954685
2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidin-1-ium]
CID 134954817
tert-Butyl 2'-chloro-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate
CID 60154207
Tert-butyl 2-chloro-4-hydroxyspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
CID 134954110
Tert-butyl 2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
CID 52951551
Tert-butyl 2'-chloro-4',4'-difluoro-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate
CID 67167649
2'-Chloro-4',4'-difluoro-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran] hydrochloride
CID 67167684
2,4,4-trifluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylic acid
CID 67167944
2-bromo-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylic acid
CID 67168669
2-Fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylic acid
CID 67168725
tert-butyl 2-bromo-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
CID 67168938

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate?
The IUPAC name of 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate (CID 152757182) is 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate?
The canonical SMILES for 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate 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'-carboxylate?
The InChIKey is IOJRTJPJZPQAEW-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate?
2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate has a molecular weight of 322.74 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 4 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'-carboxylate is sourced from PubChem (CID 152757182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).