ethyl 4-(2-tert-butyl-1,3-oxazol-4-yl)-2,2-difluorobutanoate

C13H19F2NO3 — CID 129256885

IUPACethyl 4-(2-tert-butyl-1,3-oxazol-4-yl)-2,2-difluorobutanoate
SMILESCCOC(=O)C(F)(F)CCc1coc(C(C)(C)C)n1
InChIInChI=1S/C13H19F2NO3/c1-5-18-11(17)13(14,15)7-6-9-8-19-10(16-9)12(2,3)4/h8H,5-7H2,1-4H3
InChIKeyKYOUSUKKGCPWBH-UHFFFAOYSA-N
MW275.30 g/mol
LogP3.10
Rot. Bonds5

About ethyl 4-(2-tert-butyl-1,3-oxazol-4-yl)-2,2-difluorobutanoate

ethyl 4-(2-tert-butyl-1,3-oxazol-4-yl)-2,2-difluorobutanoate (PubChem CID 129256885) has the molecular formula C13H19F2NO3 and a molecular weight of 275.30 g/mol. Its IUPAC name is ethyl 4-(2-tert-butyl-1,3-oxazol-4-yl)-2,2-difluorobutanoate.

Molecular Properties

Compound Nameethyl 4-(2-tert-butyl-1,3-oxazol-4-yl)-2,2-difluorobutanoate
PubChem CID129256885
Molecular FormulaC13H19F2NO3
Molecular Weight275.30 g/mol
Exact Mass275.13
IUPAC Nameethyl 4-(2-tert-butyl-1,3-oxazol-4-yl)-2,2-difluorobutanoate
SMILESCCOC(=O)C(F)(F)CCc1coc(C(C)(C)C)n1
InChIInChI=1S/C13H19F2NO3/c1-5-18-11(17)13(14,15)7-6-9-8-19-10(16-9)12(2,3)4/h8H,5-7H2,1-4H3
InChIKeyKYOUSUKKGCPWBH-UHFFFAOYSA-N
XLogP3.10
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-tert-butyl-1,3-oxazol-4-yl)-2,2-difluorobutanoate?
The IUPAC name of ethyl 4-(2-tert-butyl-1,3-oxazol-4-yl)-2,2-difluorobutanoate (CID 129256885) is ethyl 4-(2-tert-butyl-1,3-oxazol-4-yl)-2,2-difluorobutanoate.
What is the SMILES notation for ethyl 4-(2-tert-butyl-1,3-oxazol-4-yl)-2,2-difluorobutanoate?
The canonical SMILES for ethyl 4-(2-tert-butyl-1,3-oxazol-4-yl)-2,2-difluorobutanoate is CCOC(=O)C(F)(F)CCc1coc(C(C)(C)C)n1.
What is the InChIKey of ethyl 4-(2-tert-butyl-1,3-oxazol-4-yl)-2,2-difluorobutanoate?
The InChIKey is KYOUSUKKGCPWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO3/c1-5-18-11(17)13(14,15)7-6-9-8-19-10(16-9)12(2,3)4/h8H,5-7H2,1-4H3.
What are the key properties of ethyl 4-(2-tert-butyl-1,3-oxazol-4-yl)-2,2-difluorobutanoate?
ethyl 4-(2-tert-butyl-1,3-oxazol-4-yl)-2,2-difluorobutanoate has a molecular weight of 275.30 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-tert-butyl-1,3-oxazol-4-yl)-2,2-difluorobutanoate is sourced from PubChem (CID 129256885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).