methyl 5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-3-carboxylate

C10H12F3NO3 — CID 58374113

IUPACmethyl 5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-3-carboxylate
SMILESCOC(=O)c1noc(CC(C)C)c1C(F)(F)F
InChIInChI=1S/C10H12F3NO3/c1-5(2)4-6-7(10(11,12)13)8(14-17-6)9(15)16-3/h5H,4H2,1-3H3
InChIKeyASFQMTAXEWNEHE-UHFFFAOYSA-N
MW251.20 g/mol
LogP2.68
Rot. Bonds3

About methyl 5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-3-carboxylate

methyl 5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-3-carboxylate (PubChem CID 58374113) has the molecular formula C10H12F3NO3 and a molecular weight of 251.20 g/mol. Its IUPAC name is methyl 5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-3-carboxylate
PubChem CID58374113
Molecular FormulaC10H12F3NO3
Molecular Weight251.20 g/mol
Exact Mass251.08
IUPAC Namemethyl 5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-3-carboxylate
SMILESCOC(=O)c1noc(CC(C)C)c1C(F)(F)F
InChIInChI=1S/C10H12F3NO3/c1-5(2)4-6-7(10(11,12)13)8(14-17-6)9(15)16-3/h5H,4H2,1-3H3
InChIKeyASFQMTAXEWNEHE-UHFFFAOYSA-N
XLogP2.68
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-3-carboxylate?
The IUPAC name of methyl 5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-3-carboxylate (CID 58374113) is methyl 5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-3-carboxylate.
What is the SMILES notation for methyl 5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-3-carboxylate?
The canonical SMILES for methyl 5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-3-carboxylate is COC(=O)c1noc(CC(C)C)c1C(F)(F)F.
What is the InChIKey of methyl 5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-3-carboxylate?
The InChIKey is ASFQMTAXEWNEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO3/c1-5(2)4-6-7(10(11,12)13)8(14-17-6)9(15)16-3/h5H,4H2,1-3H3.
What are the key properties of methyl 5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-3-carboxylate?
methyl 5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-3-carboxylate has a molecular weight of 251.20 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 58374113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).