2,2,2-trifluoroethyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate

C10H12F3NO3 — CID 166662531

IUPAC2,2,2-trifluoroethyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCC1=NOC2(C(=O)OCC(F)(F)F)CCCC12
InChIInChI=1S/C10H12F3NO3/c1-6-7-3-2-4-9(7,17-14-6)8(15)16-5-10(11,12)13/h7H,2-5H2,1H3
InChIKeyAVPLKCFRTZJVGW-UHFFFAOYSA-N
MW251.20 g/mol
LogP2.04
Rot. Bonds2

About 2,2,2-trifluoroethyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate

2,2,2-trifluoroethyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (PubChem CID 166662531) has the molecular formula C10H12F3NO3 and a molecular weight of 251.20 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
PubChem CID166662531
Molecular FormulaC10H12F3NO3
Molecular Weight251.20 g/mol
Exact Mass251.08
IUPAC Name2,2,2-trifluoroethyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCC1=NOC2(C(=O)OCC(F)(F)F)CCCC12
InChIInChI=1S/C10H12F3NO3/c1-6-7-3-2-4-9(7,17-14-6)8(15)16-5-10(11,12)13/h7H,2-5H2,1H3
InChIKeyAVPLKCFRTZJVGW-UHFFFAOYSA-N
XLogP2.04
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (CID 166662531) is 2,2,2-trifluoroethyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is CC1=NOC2(C(=O)OCC(F)(F)F)CCCC12.
What is the InChIKey of 2,2,2-trifluoroethyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The InChIKey is AVPLKCFRTZJVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO3/c1-6-7-3-2-4-9(7,17-14-6)8(15)16-5-10(11,12)13/h7H,2-5H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
2,2,2-trifluoroethyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate has a molecular weight of 251.20 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is sourced from PubChem (CID 166662531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).