3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one

C14H12F2N2O3 — CID 65404887

IUPAC3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one
SMILESO=C(Cc1nc(C2CCOc3ccccc32)no1)C(F)F
InChIInChI=1S/C14H12F2N2O3/c15-13(16)10(19)7-12-17-14(18-21-12)9-5-6-20-11-4-2-1-3-8(9)11/h1-4,9,13H,5-7H2
InChIKeyWSBAVDVAUQQCOU-UHFFFAOYSA-N
MW294.26 g/mol
LogP2.36
Rot. Bonds4

About 3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one

3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one (PubChem CID 65404887) has the molecular formula C14H12F2N2O3 and a molecular weight of 294.26 g/mol. Its IUPAC name is 3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one.

Molecular Properties

Compound Name3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one
PubChem CID65404887
Molecular FormulaC14H12F2N2O3
Molecular Weight294.26 g/mol
Exact Mass294.08
IUPAC Name3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one
SMILESO=C(Cc1nc(C2CCOc3ccccc32)no1)C(F)F
InChIInChI=1S/C14H12F2N2O3/c15-13(16)10(19)7-12-17-14(18-21-12)9-5-6-20-11-4-2-1-3-8(9)11/h1-4,9,13H,5-7H2
InChIKeyWSBAVDVAUQQCOU-UHFFFAOYSA-N
XLogP2.36
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one?
The IUPAC name of 3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one (CID 65404887) is 3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one.
What is the SMILES notation for 3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one?
The canonical SMILES for 3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one is O=C(Cc1nc(C2CCOc3ccccc32)no1)C(F)F.
What is the InChIKey of 3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one?
The InChIKey is WSBAVDVAUQQCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O3/c15-13(16)10(19)7-12-17-14(18-21-12)9-5-6-20-11-4-2-1-3-8(9)11/h1-4,9,13H,5-7H2.
What are the key properties of 3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one?
3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one has a molecular weight of 294.26 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one is sourced from PubChem (CID 65404887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).