2,2-difluoroethyl 3-tert-butyl-5-ethyl-4H-1,2-oxazole-5-carboxylate

C12H19F2NO3 — CID 167362759

IUPAC2,2-difluoroethyl 3-tert-butyl-5-ethyl-4H-1,2-oxazole-5-carboxylate
SMILESCCC1(C(=O)OCC(F)F)CC(C(C)(C)C)=NO1
InChIInChI=1S/C12H19F2NO3/c1-5-12(10(16)17-7-9(13)14)6-8(15-18-12)11(2,3)4/h9H,5-7H2,1-4H3
InChIKeyNHGVAGJEGCXLLH-UHFFFAOYSA-N
MW263.28 g/mol
LogP2.77
Rot. Bonds4

About 2,2-difluoroethyl 3-tert-butyl-5-ethyl-4H-1,2-oxazole-5-carboxylate

2,2-difluoroethyl 3-tert-butyl-5-ethyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 167362759) has the molecular formula C12H19F2NO3 and a molecular weight of 263.28 g/mol. Its IUPAC name is 2,2-difluoroethyl 3-tert-butyl-5-ethyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 3-tert-butyl-5-ethyl-4H-1,2-oxazole-5-carboxylate
PubChem CID167362759
Molecular FormulaC12H19F2NO3
Molecular Weight263.28 g/mol
Exact Mass263.13
IUPAC Name2,2-difluoroethyl 3-tert-butyl-5-ethyl-4H-1,2-oxazole-5-carboxylate
SMILESCCC1(C(=O)OCC(F)F)CC(C(C)(C)C)=NO1
InChIInChI=1S/C12H19F2NO3/c1-5-12(10(16)17-7-9(13)14)6-8(15-18-12)11(2,3)4/h9H,5-7H2,1-4H3
InChIKeyNHGVAGJEGCXLLH-UHFFFAOYSA-N
XLogP2.77
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-tert-butyl-5-(2,2-difluoro-3,3-dimethylcyclopropyl)-4H-1,2-oxazole-5-carboxylate
CID 167362737
2,2-difluoropropyl 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 167362747
2,2-difluoropropyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
CID 167362753
ethyl 5-ethyl-4-fluoro-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
CID 167362776
2,2,2-trifluoroethyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
CID 167362783
Ethyl 3-tert-butyl-4-(trifluoromethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 167362784
2-fluoroethyl 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 167362785
ethyl 3-tert-butyl-5-(3-ethyl-2,2-difluorocyclopropyl)-4H-1,2-oxazole-5-carboxylate
CID 167362790
3,3,3-trifluoropropyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
CID 167362803
2,2-difluoropropyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
CID 167362811
ethyl 4-fluoro-5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
CID 167362812
3-fluoropropyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
CID 167362822

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 3-tert-butyl-5-ethyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of 2,2-difluoroethyl 3-tert-butyl-5-ethyl-4H-1,2-oxazole-5-carboxylate (CID 167362759) is 2,2-difluoroethyl 3-tert-butyl-5-ethyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 3-tert-butyl-5-ethyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 3-tert-butyl-5-ethyl-4H-1,2-oxazole-5-carboxylate is CCC1(C(=O)OCC(F)F)CC(C(C)(C)C)=NO1.
What is the InChIKey of 2,2-difluoroethyl 3-tert-butyl-5-ethyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is NHGVAGJEGCXLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO3/c1-5-12(10(16)17-7-9(13)14)6-8(15-18-12)11(2,3)4/h9H,5-7H2,1-4H3.
What are the key properties of 2,2-difluoroethyl 3-tert-butyl-5-ethyl-4H-1,2-oxazole-5-carboxylate?
2,2-difluoroethyl 3-tert-butyl-5-ethyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 263.28 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 3-tert-butyl-5-ethyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 167362759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).