[3-(2,5-difluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl] hydrogen carbonate

C11H9F2NO4 — CID 118269060

IUPAC[3-(2,5-difluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl] hydrogen carbonate
SMILESCC1(OC(=O)O)CC(c2cc(F)ccc2F)=NO1
InChIInChI=1S/C11H9F2NO4/c1-11(17-10(15)16)5-9(14-18-11)7-4-6(12)2-3-8(7)13/h2-4H,5H2,1H3,(H,15,16)
InChIKeyCJNRMZXEFQNXHT-UHFFFAOYSA-N
MW257.19 g/mol
LogP2.50
Rot. Bonds2

About [3-(2,5-difluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl] hydrogen carbonate

[3-(2,5-difluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl] hydrogen carbonate (PubChem CID 118269060) has the molecular formula C11H9F2NO4 and a molecular weight of 257.19 g/mol. Its IUPAC name is [3-(2,5-difluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-(2,5-difluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl] hydrogen carbonate
PubChem CID118269060
Molecular FormulaC11H9F2NO4
Molecular Weight257.19 g/mol
Exact Mass257.05
IUPAC Name[3-(2,5-difluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl] hydrogen carbonate
SMILESCC1(OC(=O)O)CC(c2cc(F)ccc2F)=NO1
InChIInChI=1S/C11H9F2NO4/c1-11(17-10(15)16)5-9(14-18-11)7-4-6(12)2-3-8(7)13/h2-4H,5H2,1H3,(H,15,16)
InChIKeyCJNRMZXEFQNXHT-UHFFFAOYSA-N
XLogP2.50
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.19
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-3-(2,5-difluorophenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 95171621
3-(2,5-difluorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole
CID 150037810
methyl (2R)-2-[[(5S)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-methylamino]propanoate
CID 100647747
3-(3,4-difluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 103693713
3-(2,5-difluorophenyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 56788132
methyl 4-[3-[(3R)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazine-1-carboxylate
CID 68896352
1-[(5R)-5-(3-amino-2-fluoropropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone
CID 70946459
1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-methoxyazetidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone
CID 11604316
4-(2,5-difluorophenyl)-3-methoxybenzoic acid
CID 53225988
(5S)-3-(2,5-difluorophenyl)-N-(2,4-difluoro-6-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 99807177
1-[(5S)-5-[(3S)-3-amino-4-fluorobutyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone
CID 11959981
5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide
CID 24901510

Frequently Asked Questions

What is the IUPAC name of [3-(2,5-difluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl] hydrogen carbonate?
The IUPAC name of [3-(2,5-difluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl] hydrogen carbonate (CID 118269060) is [3-(2,5-difluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl] hydrogen carbonate.
What is the SMILES notation for [3-(2,5-difluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl] hydrogen carbonate?
The canonical SMILES for [3-(2,5-difluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl] hydrogen carbonate is CC1(OC(=O)O)CC(c2cc(F)ccc2F)=NO1.
What is the InChIKey of [3-(2,5-difluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl] hydrogen carbonate?
The InChIKey is CJNRMZXEFQNXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO4/c1-11(17-10(15)16)5-9(14-18-11)7-4-6(12)2-3-8(7)13/h2-4H,5H2,1H3,(H,15,16).
What are the key properties of [3-(2,5-difluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl] hydrogen carbonate?
[3-(2,5-difluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl] hydrogen carbonate has a molecular weight of 257.19 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-difluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 118269060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).