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

C14H14F2N2O3 — CID 65405672

IUPAC3-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol
SMILESOC(Cc1nc(C2COc3ccccc3C2)no1)C(F)F
InChIInChI=1S/C14H14F2N2O3/c15-13(16)10(19)6-12-17-14(18-21-12)9-5-8-3-1-2-4-11(8)20-7-9/h1-4,9-10,13,19H,5-7H2
InChIKeyVMPQHYAFRGSLTK-UHFFFAOYSA-N
MW296.27 g/mol
LogP1.96
Rot. Bonds4

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

3-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol (PubChem CID 65405672) has the molecular formula C14H14F2N2O3 and a molecular weight of 296.27 g/mol. Its IUPAC name is 3-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol.

Molecular Properties

Compound Name3-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol
PubChem CID65405672
Molecular FormulaC14H14F2N2O3
Molecular Weight296.27 g/mol
Exact Mass296.10
IUPAC Name3-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol
SMILESOC(Cc1nc(C2COc3ccccc3C2)no1)C(F)F
InChIInChI=1S/C14H14F2N2O3/c15-13(16)10(19)6-12-17-14(18-21-12)9-5-8-3-1-2-4-11(8)20-7-9/h1-4,9-10,13,19H,5-7H2
InChIKeyVMPQHYAFRGSLTK-UHFFFAOYSA-N
XLogP1.96
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol?
The IUPAC name of 3-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol (CID 65405672) is 3-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol.
What is the SMILES notation for 3-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol?
The canonical SMILES for 3-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol is OC(Cc1nc(C2COc3ccccc3C2)no1)C(F)F.
What is the InChIKey of 3-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol?
The InChIKey is VMPQHYAFRGSLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O3/c15-13(16)10(19)6-12-17-14(18-21-12)9-5-8-3-1-2-4-11(8)20-7-9/h1-4,9-10,13,19H,5-7H2.
What are the key properties of 3-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol?
3-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol has a molecular weight of 296.27 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol is sourced from PubChem (CID 65405672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).