[4-(trifluoromethoxy)phenyl]methyl 3-oxocyclobutane-1-carboxylate

C13H11F3O4 — CID 71905668

IUPAC[4-(trifluoromethoxy)phenyl]methyl 3-oxocyclobutane-1-carboxylate
SMILESO=C1CC(C(=O)OCc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C13H11F3O4/c14-13(15,16)20-11-3-1-8(2-4-11)7-19-12(18)9-5-10(17)6-9/h1-4,9H,5-7H2
InChIKeyVJAYHGDJCQLTIL-UHFFFAOYSA-N
MW288.22 g/mol
LogP2.61
Rot. Bonds4

About [4-(trifluoromethoxy)phenyl]methyl 3-oxocyclobutane-1-carboxylate

[4-(trifluoromethoxy)phenyl]methyl 3-oxocyclobutane-1-carboxylate (PubChem CID 71905668) has the molecular formula C13H11F3O4 and a molecular weight of 288.22 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl]methyl 3-oxocyclobutane-1-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl]methyl 3-oxocyclobutane-1-carboxylate
PubChem CID71905668
Molecular FormulaC13H11F3O4
Molecular Weight288.22 g/mol
Exact Mass288.06
IUPAC Name[4-(trifluoromethoxy)phenyl]methyl 3-oxocyclobutane-1-carboxylate
SMILESO=C1CC(C(=O)OCc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C13H11F3O4/c14-13(15,16)20-11-3-1-8(2-4-11)7-19-12(18)9-5-10(17)6-9/h1-4,9H,5-7H2
InChIKeyVJAYHGDJCQLTIL-UHFFFAOYSA-N
XLogP2.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl]methyl 3-oxocyclobutane-1-carboxylate?
The IUPAC name of [4-(trifluoromethoxy)phenyl]methyl 3-oxocyclobutane-1-carboxylate (CID 71905668) is [4-(trifluoromethoxy)phenyl]methyl 3-oxocyclobutane-1-carboxylate.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl]methyl 3-oxocyclobutane-1-carboxylate?
The canonical SMILES for [4-(trifluoromethoxy)phenyl]methyl 3-oxocyclobutane-1-carboxylate is O=C1CC(C(=O)OCc2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of [4-(trifluoromethoxy)phenyl]methyl 3-oxocyclobutane-1-carboxylate?
The InChIKey is VJAYHGDJCQLTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O4/c14-13(15,16)20-11-3-1-8(2-4-11)7-19-12(18)9-5-10(17)6-9/h1-4,9H,5-7H2.
What are the key properties of [4-(trifluoromethoxy)phenyl]methyl 3-oxocyclobutane-1-carboxylate?
[4-(trifluoromethoxy)phenyl]methyl 3-oxocyclobutane-1-carboxylate has a molecular weight of 288.22 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl]methyl 3-oxocyclobutane-1-carboxylate is sourced from PubChem (CID 71905668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).