5-[(2R,3R)-2-(difluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazole

C17H20F2N2O3 — CID 136588487

IUPAC5-[(2R,3R)-2-(difluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazole
SMILESCOCC(C)(C)c1noc([C@@H]2Cc3ccccc3O[C@H]2C(F)F)n1
InChIInChI=1S/C17H20F2N2O3/c1-17(2,9-22-3)16-20-15(24-21-16)11-8-10-6-4-5-7-12(10)23-13(11)14(18)19/h4-7,11,13-14H,8-9H2,1-3H3/t11-,13-/m1/s1
InChIKeyTVHGGJFPWNOJBS-DGCLKSJQSA-N
MW338.35 g/mol
LogP3.35
Rot. Bonds5

About 5-[(2R,3R)-2-(difluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazole

5-[(2R,3R)-2-(difluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazole (PubChem CID 136588487) has the molecular formula C17H20F2N2O3 and a molecular weight of 338.35 g/mol. Its IUPAC name is 5-[(2R,3R)-2-(difluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2R,3R)-2-(difluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazole
PubChem CID136588487
Molecular FormulaC17H20F2N2O3
Molecular Weight338.35 g/mol
Exact Mass338.14
IUPAC Name5-[(2R,3R)-2-(difluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazole
SMILESCOCC(C)(C)c1noc([C@@H]2Cc3ccccc3O[C@H]2C(F)F)n1
InChIInChI=1S/C17H20F2N2O3/c1-17(2,9-22-3)16-20-15(24-21-16)11-8-10-6-4-5-7-12(10)23-13(11)14(18)19/h4-7,11,13-14H,8-9H2,1-3H3/t11-,13-/m1/s1
InChIKeyTVHGGJFPWNOJBS-DGCLKSJQSA-N
XLogP3.35
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3R)-2-(difluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(2R,3R)-2-(difluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazole (CID 136588487) is 5-[(2R,3R)-2-(difluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2R,3R)-2-(difluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2R,3R)-2-(difluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazole is COCC(C)(C)c1noc([C@@H]2Cc3ccccc3O[C@H]2C(F)F)n1.
What is the InChIKey of 5-[(2R,3R)-2-(difluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazole?
The InChIKey is TVHGGJFPWNOJBS-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H20F2N2O3/c1-17(2,9-22-3)16-20-15(24-21-16)11-8-10-6-4-5-7-12(10)23-13(11)14(18)19/h4-7,11,13-14H,8-9H2,1-3H3/t11-,13-/m1/s1.
What are the key properties of 5-[(2R,3R)-2-(difluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazole?
5-[(2R,3R)-2-(difluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazole has a molecular weight of 338.35 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3R)-2-(difluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 136588487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).