2,2,2-trifluoroethyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate

C10H14F3NO3 — CID 167362830

IUPAC2,2,2-trifluoroethyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
SMILESCC(C)C1=NOC(C)(C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C10H14F3NO3/c1-6(2)7-4-9(3,17-14-7)8(15)16-5-10(11,12)13/h6H,4-5H2,1-3H3
InChIKeyCFLOTIPTZIXANB-UHFFFAOYSA-N
MW253.22 g/mol
LogP2.28
Rot. Bonds3

About 2,2,2-trifluoroethyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate

2,2,2-trifluoroethyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate (PubChem CID 167362830) has the molecular formula C10H14F3NO3 and a molecular weight of 253.22 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
PubChem CID167362830
Molecular FormulaC10H14F3NO3
Molecular Weight253.22 g/mol
Exact Mass253.09
IUPAC Name2,2,2-trifluoroethyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
SMILESCC(C)C1=NOC(C)(C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C10H14F3NO3/c1-6(2)7-4-9(3,17-14-7)8(15)16-5-10(11,12)13/h6H,4-5H2,1-3H3
InChIKeyCFLOTIPTZIXANB-UHFFFAOYSA-N
XLogP2.28
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 52.28
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
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
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 2,2,2-trifluoroethyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate (CID 167362830) is 2,2,2-trifluoroethyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate is CC(C)C1=NOC(C)(C(=O)OCC(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoroethyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is CFLOTIPTZIXANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO3/c1-6(2)7-4-9(3,17-14-7)8(15)16-5-10(11,12)13/h6H,4-5H2,1-3H3.
What are the key properties of 2,2,2-trifluoroethyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate?
2,2,2-trifluoroethyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 253.22 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 167362830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).