1,1-difluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-one

C9H11F2N3O2 — CID 116808752

IUPAC1,1-difluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-one
SMILESO=C(Cc1nc(N2CCCC2)no1)C(F)F
InChIInChI=1S/C9H11F2N3O2/c10-8(11)6(15)5-7-12-9(13-16-7)14-3-1-2-4-14/h8H,1-5H2
InChIKeyVCSSHTPBOBWWMV-UHFFFAOYSA-N
MW231.20 g/mol
LogP1.05
Rot. Bonds4

About 1,1-difluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-one

1,1-difluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-one (PubChem CID 116808752) has the molecular formula C9H11F2N3O2 and a molecular weight of 231.20 g/mol. Its IUPAC name is 1,1-difluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-one.

Molecular Properties

Compound Name1,1-difluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-one
PubChem CID116808752
Molecular FormulaC9H11F2N3O2
Molecular Weight231.20 g/mol
Exact Mass231.08
IUPAC Name1,1-difluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-one
SMILESO=C(Cc1nc(N2CCCC2)no1)C(F)F
InChIInChI=1S/C9H11F2N3O2/c10-8(11)6(15)5-7-12-9(13-16-7)14-3-1-2-4-14/h8H,1-5H2
InChIKeyVCSSHTPBOBWWMV-UHFFFAOYSA-N
XLogP1.05
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-one?
The IUPAC name of 1,1-difluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-one (CID 116808752) is 1,1-difluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-one.
What is the SMILES notation for 1,1-difluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-one?
The canonical SMILES for 1,1-difluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-one is O=C(Cc1nc(N2CCCC2)no1)C(F)F.
What is the InChIKey of 1,1-difluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-one?
The InChIKey is VCSSHTPBOBWWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3O2/c10-8(11)6(15)5-7-12-9(13-16-7)14-3-1-2-4-14/h8H,1-5H2.
What are the key properties of 1,1-difluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-one?
1,1-difluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-one has a molecular weight of 231.20 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-one is sourced from PubChem (CID 116808752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).