4-[3-[2,2-difluoroethyl(methyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one

C14H17F2N3O3 — CID 111111265

IUPAC4-[3-[2,2-difluoroethyl(methyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESCN(CC(F)F)CC(O)Cn1c(-c2ccccc2)noc1=O
InChIInChI=1S/C14H17F2N3O3/c1-18(9-12(15)16)7-11(20)8-19-13(17-22-14(19)21)10-5-3-2-4-6-10/h2-6,11-12,20H,7-9H2,1H3
InChIKeyCVLQRUIFSGHRQM-UHFFFAOYSA-N
MW313.30 g/mol
LogP1.06
Rot. Bonds7

About 4-[3-[2,2-difluoroethyl(methyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one

4-[3-[2,2-difluoroethyl(methyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (PubChem CID 111111265) has the molecular formula C14H17F2N3O3 and a molecular weight of 313.30 g/mol. Its IUPAC name is 4-[3-[2,2-difluoroethyl(methyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[3-[2,2-difluoroethyl(methyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
PubChem CID111111265
Molecular FormulaC14H17F2N3O3
Molecular Weight313.30 g/mol
Exact Mass313.12
IUPAC Name4-[3-[2,2-difluoroethyl(methyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESCN(CC(F)F)CC(O)Cn1c(-c2ccccc2)noc1=O
InChIInChI=1S/C14H17F2N3O3/c1-18(9-12(15)16)7-11(20)8-19-13(17-22-14(19)21)10-5-3-2-4-6-10/h2-6,11-12,20H,7-9H2,1H3
InChIKeyCVLQRUIFSGHRQM-UHFFFAOYSA-N
XLogP1.06
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-phenyl-2-(trifluoromethyl)-5H-1,2,4-oxadiazol-5-yl] 3-hydroxypyrrolidine-1-carboxylate
CID 131965408
3-(2,3-Difluorophenyl)-4-(hydroxymethyl)-1,2,4-oxadiazol-5-one
CID 135371207
3-fluoro-N'-hydroxy-4-[[2-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide
CID 55061170
4-(2,2-Difluoroethyl)-3-(2-methylphenyl)-1,2,4-oxadiazol-5-one
CID 60306251
4-(2-Fluoroethyl)-3-phenyl-1,2,4-oxadiazol-5-one
CID 71871872
3-fluoro-N'-hydroxy-4-[[2-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide
CID 76206806
4-[3-[4-[(4-Fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903786
4-[2-Hydroxy-3-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903790
4-[3-[2-[(3-Fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903865
4-[2-Hydroxy-3-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903897
4-[3-[(2,6-Difluorophenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903915
4-[3-[4-[1-(2,4-Difluorophenyl)ethyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903929

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,2-difluoroethyl(methyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[3-[2,2-difluoroethyl(methyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (CID 111111265) is 4-[3-[2,2-difluoroethyl(methyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[3-[2,2-difluoroethyl(methyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[3-[2,2-difluoroethyl(methyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is CN(CC(F)F)CC(O)Cn1c(-c2ccccc2)noc1=O.
What is the InChIKey of 4-[3-[2,2-difluoroethyl(methyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The InChIKey is CVLQRUIFSGHRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O3/c1-18(9-12(15)16)7-11(20)8-19-13(17-22-14(19)21)10-5-3-2-4-6-10/h2-6,11-12,20H,7-9H2,1H3.
What are the key properties of 4-[3-[2,2-difluoroethyl(methyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
4-[3-[2,2-difluoroethyl(methyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one has a molecular weight of 313.30 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2,2-difluoroethyl(methyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 111111265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).