methyl 3,3,3-trifluoro-2-methoxycarbonyliminopropanoate

C6H6F3NO4 — CID 154791826

IUPACmethyl 3,3,3-trifluoro-2-methoxycarbonyliminopropanoate
SMILESCOC(=O)N=C(C(=O)OC)C(F)(F)F
InChIInChI=1S/C6H6F3NO4/c1-13-4(11)3(6(7,8)9)10-5(12)14-2/h1-2H3
InChIKeyXDFCGNYGPKSMTB-UHFFFAOYSA-N
MW213.11 g/mol
LogP0.93
Rot. Bonds1

About methyl 3,3,3-trifluoro-2-methoxycarbonyliminopropanoate

methyl 3,3,3-trifluoro-2-methoxycarbonyliminopropanoate (PubChem CID 154791826) has the molecular formula C6H6F3NO4 and a molecular weight of 213.11 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-methoxycarbonyliminopropanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-methoxycarbonyliminopropanoate
PubChem CID154791826
Molecular FormulaC6H6F3NO4
Molecular Weight213.11 g/mol
Exact Mass213.02
IUPAC Namemethyl 3,3,3-trifluoro-2-methoxycarbonyliminopropanoate
SMILESCOC(=O)N=C(C(=O)OC)C(F)(F)F
InChIInChI=1S/C6H6F3NO4/c1-13-4(11)3(6(7,8)9)10-5(12)14-2/h1-2H3
InChIKeyXDFCGNYGPKSMTB-UHFFFAOYSA-N
XLogP0.93
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.11
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-methoxycarbonyliminopropanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-methoxycarbonyliminopropanoate (CID 154791826) is methyl 3,3,3-trifluoro-2-methoxycarbonyliminopropanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-methoxycarbonyliminopropanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-methoxycarbonyliminopropanoate is COC(=O)N=C(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-methoxycarbonyliminopropanoate?
The InChIKey is XDFCGNYGPKSMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3NO4/c1-13-4(11)3(6(7,8)9)10-5(12)14-2/h1-2H3.
What are the key properties of methyl 3,3,3-trifluoro-2-methoxycarbonyliminopropanoate?
methyl 3,3,3-trifluoro-2-methoxycarbonyliminopropanoate has a molecular weight of 213.11 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-methoxycarbonyliminopropanoate is sourced from PubChem (CID 154791826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).