5-[(3R)-2-(3,3-difluoro-2,2-dimethylpropanoyl)-1,2-oxazolidin-3-yl]thiophene-2-carbonitrile

C13H14F2N2O2S — CID 129188707

IUPAC5-[(3R)-2-(3,3-difluoro-2,2-dimethylpropanoyl)-1,2-oxazolidin-3-yl]thiophene-2-carbonitrile
SMILESCC(C)(C(=O)N1OCC[C@@H]1c1ccc(C#N)s1)C(F)F
InChIInChI=1S/C13H14F2N2O2S/c1-13(2,11(14)15)12(18)17-9(5-6-19-17)10-4-3-8(7-16)20-10/h3-4,9,11H,5-6H2,1-2H3/t9-/m1/s1
InChIKeyDJVDZLRSVRGHRV-SECBINFHSA-N
MW300.33 g/mol
LogP3.12
Rot. Bonds3

About 5-[(3R)-2-(3,3-difluoro-2,2-dimethylpropanoyl)-1,2-oxazolidin-3-yl]thiophene-2-carbonitrile

5-[(3R)-2-(3,3-difluoro-2,2-dimethylpropanoyl)-1,2-oxazolidin-3-yl]thiophene-2-carbonitrile (PubChem CID 129188707) has the molecular formula C13H14F2N2O2S and a molecular weight of 300.33 g/mol. Its IUPAC name is 5-[(3R)-2-(3,3-difluoro-2,2-dimethylpropanoyl)-1,2-oxazolidin-3-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(3R)-2-(3,3-difluoro-2,2-dimethylpropanoyl)-1,2-oxazolidin-3-yl]thiophene-2-carbonitrile
PubChem CID129188707
Molecular FormulaC13H14F2N2O2S
Molecular Weight300.33 g/mol
Exact Mass300.07
IUPAC Name5-[(3R)-2-(3,3-difluoro-2,2-dimethylpropanoyl)-1,2-oxazolidin-3-yl]thiophene-2-carbonitrile
SMILESCC(C)(C(=O)N1OCC[C@@H]1c1ccc(C#N)s1)C(F)F
InChIInChI=1S/C13H14F2N2O2S/c1-13(2,11(14)15)12(18)17-9(5-6-19-17)10-4-3-8(7-16)20-10/h3-4,9,11H,5-6H2,1-2H3/t9-/m1/s1
InChIKeyDJVDZLRSVRGHRV-SECBINFHSA-N
XLogP3.12
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-2-(3,3-difluoro-2,2-dimethylpropanoyl)-1,2-oxazolidin-3-yl]thiophene-2-carbonitrile?
The IUPAC name of 5-[(3R)-2-(3,3-difluoro-2,2-dimethylpropanoyl)-1,2-oxazolidin-3-yl]thiophene-2-carbonitrile (CID 129188707) is 5-[(3R)-2-(3,3-difluoro-2,2-dimethylpropanoyl)-1,2-oxazolidin-3-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[(3R)-2-(3,3-difluoro-2,2-dimethylpropanoyl)-1,2-oxazolidin-3-yl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[(3R)-2-(3,3-difluoro-2,2-dimethylpropanoyl)-1,2-oxazolidin-3-yl]thiophene-2-carbonitrile is CC(C)(C(=O)N1OCC[C@@H]1c1ccc(C#N)s1)C(F)F.
What is the InChIKey of 5-[(3R)-2-(3,3-difluoro-2,2-dimethylpropanoyl)-1,2-oxazolidin-3-yl]thiophene-2-carbonitrile?
The InChIKey is DJVDZLRSVRGHRV-SECBINFHSA-N. The full InChI is InChI=1S/C13H14F2N2O2S/c1-13(2,11(14)15)12(18)17-9(5-6-19-17)10-4-3-8(7-16)20-10/h3-4,9,11H,5-6H2,1-2H3/t9-/m1/s1.
What are the key properties of 5-[(3R)-2-(3,3-difluoro-2,2-dimethylpropanoyl)-1,2-oxazolidin-3-yl]thiophene-2-carbonitrile?
5-[(3R)-2-(3,3-difluoro-2,2-dimethylpropanoyl)-1,2-oxazolidin-3-yl]thiophene-2-carbonitrile has a molecular weight of 300.33 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-2-(3,3-difluoro-2,2-dimethylpropanoyl)-1,2-oxazolidin-3-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 129188707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).