3,3,3-trifluoropropyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate

C12H18F3NO3 — CID 167362889

IUPAC3,3,3-trifluoropropyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
SMILESCCC1(C(=O)OCCC(F)(F)F)CC(C(C)C)=NO1
InChIInChI=1S/C12H18F3NO3/c1-4-11(7-9(8(2)3)16-19-11)10(17)18-6-5-12(13,14)15/h8H,4-7H2,1-3H3
InChIKeyBMPCPTWFUATSTH-UHFFFAOYSA-N
MW281.27 g/mol
LogP3.06
Rot. Bonds5

About 3,3,3-trifluoropropyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate

3,3,3-trifluoropropyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate (PubChem CID 167362889) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3,3,3-trifluoropropyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name3,3,3-trifluoropropyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
PubChem CID167362889
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name3,3,3-trifluoropropyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
SMILESCCC1(C(=O)OCCC(F)(F)F)CC(C(C)C)=NO1
InChIInChI=1S/C12H18F3NO3/c1-4-11(7-9(8(2)3)16-19-11)10(17)18-6-5-12(13,14)15/h8H,4-7H2,1-3H3
InChIKeyBMPCPTWFUATSTH-UHFFFAOYSA-N
XLogP3.06
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Launch Full Analysis

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
2,2-difluoroethyl 3-tert-butyl-5-ethyl-4H-1,2-oxazole-5-carboxylate
CID 167362759
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

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of 3,3,3-trifluoropropyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate (CID 167362889) is 3,3,3-trifluoropropyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for 3,3,3-trifluoropropyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for 3,3,3-trifluoropropyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate is CCC1(C(=O)OCCC(F)(F)F)CC(C(C)C)=NO1.
What is the InChIKey of 3,3,3-trifluoropropyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is BMPCPTWFUATSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-4-11(7-9(8(2)3)16-19-11)10(17)18-6-5-12(13,14)15/h8H,4-7H2,1-3H3.
What are the key properties of 3,3,3-trifluoropropyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate?
3,3,3-trifluoropropyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 281.27 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 167362889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).