methyl 5-(1,3-oxazol-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzoate

C14H12F3NO4 — CID 78053961

IUPACmethyl 5-(1,3-oxazol-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzoate
SMILESCOC(=O)c1cc(-c2ncco2)ccc1OC(C)C(F)(F)F
InChIInChI=1S/C14H12F3NO4/c1-8(14(15,16)17)22-11-4-3-9(12-18-5-6-21-12)7-10(11)13(19)20-2/h3-8H,1-2H3
InChIKeyBBPYWSPVOSPVPE-UHFFFAOYSA-N
MW315.25 g/mol
LogP3.46
Rot. Bonds4

About methyl 5-(1,3-oxazol-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzoate

methyl 5-(1,3-oxazol-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzoate (PubChem CID 78053961) has the molecular formula C14H12F3NO4 and a molecular weight of 315.25 g/mol. Its IUPAC name is methyl 5-(1,3-oxazol-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzoate.

Molecular Properties

Compound Namemethyl 5-(1,3-oxazol-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzoate
PubChem CID78053961
Molecular FormulaC14H12F3NO4
Molecular Weight315.25 g/mol
Exact Mass315.07
IUPAC Namemethyl 5-(1,3-oxazol-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzoate
SMILESCOC(=O)c1cc(-c2ncco2)ccc1OC(C)C(F)(F)F
InChIInChI=1S/C14H12F3NO4/c1-8(14(15,16)17)22-11-4-3-9(12-18-5-6-21-12)7-10(11)13(19)20-2/h3-8H,1-2H3
InChIKeyBBPYWSPVOSPVPE-UHFFFAOYSA-N
XLogP3.46
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1,3-oxazol-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzoate?
The IUPAC name of methyl 5-(1,3-oxazol-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzoate (CID 78053961) is methyl 5-(1,3-oxazol-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzoate.
What is the SMILES notation for methyl 5-(1,3-oxazol-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzoate?
The canonical SMILES for methyl 5-(1,3-oxazol-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzoate is COC(=O)c1cc(-c2ncco2)ccc1OC(C)C(F)(F)F.
What is the InChIKey of methyl 5-(1,3-oxazol-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzoate?
The InChIKey is BBPYWSPVOSPVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO4/c1-8(14(15,16)17)22-11-4-3-9(12-18-5-6-21-12)7-10(11)13(19)20-2/h3-8H,1-2H3.
What are the key properties of methyl 5-(1,3-oxazol-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzoate?
methyl 5-(1,3-oxazol-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzoate has a molecular weight of 315.25 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1,3-oxazol-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzoate is sourced from PubChem (CID 78053961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).