4-(difluoromethyl)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one

C14H10F4N2O5 — CID 90283999

IUPAC4-(difluoromethyl)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one
SMILESO=C1OCC(C(F)F)N1c1noc2c(F)c(F)c(C3OCCO3)cc12
InChIInChI=1S/C14H10F4N2O5/c15-8-5(13-22-1-2-23-13)3-6-10(9(8)16)25-19-12(6)20-7(11(17)18)4-24-14(20)21/h3,7,11,13H,1-2,4H2
InChIKeyJRVMPOQPUHYLNE-UHFFFAOYSA-N
MW362.24 g/mol
LogP2.74
Rot. Bonds3

About 4-(difluoromethyl)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one

4-(difluoromethyl)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one (PubChem CID 90283999) has the molecular formula C14H10F4N2O5 and a molecular weight of 362.24 g/mol. Its IUPAC name is 4-(difluoromethyl)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-(difluoromethyl)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one
PubChem CID90283999
Molecular FormulaC14H10F4N2O5
Molecular Weight362.24 g/mol
Exact Mass362.05
IUPAC Name4-(difluoromethyl)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one
SMILESO=C1OCC(C(F)F)N1c1noc2c(F)c(F)c(C3OCCO3)cc12
InChIInChI=1S/C14H10F4N2O5/c15-8-5(13-22-1-2-23-13)3-6-10(9(8)16)25-19-12(6)20-7(11(17)18)4-24-14(20)21/h3,7,11,13H,1-2,4H2
InChIKeyJRVMPOQPUHYLNE-UHFFFAOYSA-N
XLogP2.74
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.24
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CV9Z9TZ8H5
CID 90293225
(4S)-3-[5-(1,3-Dioxolan-2-yl)-6,7-difluoro-1,2-benzisoxazol-3-yl]-4-methyl-2-oxazolidinone
CID 129125435
(S)-6,7-Difluoro-3-(4-methyl-2-oxooxazolidin-3-yl)benzo[d]isoxazole-5-carbaldehyde
CID 144673300
3-[5-(Methoxymethyl)-6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one
CID 9799695
(5R)-3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 90283546
6,7-difluoro-3-[(5R)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]-1,2-benzoxazole-5-carbaldehyde
CID 90283646
6,7-Difluoro-3-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)-1,2-benzoxazole-5-carbaldehyde
CID 90283649
(5R)-3-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-5-methyl-1,3-oxazolidin-2-one
CID 90283816
(4S)-3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-4-[(E)-hydroxyiminomethyl]-1,3-oxazolidin-2-one
CID 90283829
(5R)-3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one
CID 90283883
3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-5-(methoxymethyl)-1,3-oxazolidin-2-one
CID 90283884
(5S)-3-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-5-methyl-1,3-oxazolidin-2-one
CID 90283925

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-(difluoromethyl)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one (CID 90283999) is 4-(difluoromethyl)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-(difluoromethyl)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-(difluoromethyl)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one is O=C1OCC(C(F)F)N1c1noc2c(F)c(F)c(C3OCCO3)cc12.
What is the InChIKey of 4-(difluoromethyl)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one?
The InChIKey is JRVMPOQPUHYLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F4N2O5/c15-8-5(13-22-1-2-23-13)3-6-10(9(8)16)25-19-12(6)20-7(11(17)18)4-24-14(20)21/h3,7,11,13H,1-2,4H2.
What are the key properties of 4-(difluoromethyl)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one?
4-(difluoromethyl)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one has a molecular weight of 362.24 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90283999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).