ethyl 2-(oxan-3-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate

C12H14F3NO4 — CID 103199495

IUPACethyl 2-(oxan-3-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(C2CCCOC2)nc1C(F)(F)F
InChIInChI=1S/C12H14F3NO4/c1-2-19-11(17)8-9(12(13,14)15)16-10(20-8)7-4-3-5-18-6-7/h7H,2-6H2,1H3
InChIKeyRJNXGOGHCQQZCV-UHFFFAOYSA-N
MW293.24 g/mol
LogP2.76
Rot. Bonds3

About ethyl 2-(oxan-3-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate

ethyl 2-(oxan-3-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate (PubChem CID 103199495) has the molecular formula C12H14F3NO4 and a molecular weight of 293.24 g/mol. Its IUPAC name is ethyl 2-(oxan-3-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(oxan-3-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate
PubChem CID103199495
Molecular FormulaC12H14F3NO4
Molecular Weight293.24 g/mol
Exact Mass293.09
IUPAC Nameethyl 2-(oxan-3-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(C2CCCOC2)nc1C(F)(F)F
InChIInChI=1S/C12H14F3NO4/c1-2-19-11(17)8-9(12(13,14)15)16-10(20-8)7-4-3-5-18-6-7/h7H,2-6H2,1H3
InChIKeyRJNXGOGHCQQZCV-UHFFFAOYSA-N
XLogP2.76
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(oxan-3-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 2-(oxan-3-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate (CID 103199495) is ethyl 2-(oxan-3-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(oxan-3-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 2-(oxan-3-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate is CCOC(=O)c1oc(C2CCCOC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-(oxan-3-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate?
The InChIKey is RJNXGOGHCQQZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4/c1-2-19-11(17)8-9(12(13,14)15)16-10(20-8)7-4-3-5-18-6-7/h7H,2-6H2,1H3.
What are the key properties of ethyl 2-(oxan-3-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate?
ethyl 2-(oxan-3-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate has a molecular weight of 293.24 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(oxan-3-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 103199495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).