1,1,2,2,2-pentafluoroethyl (1E)-N-methoxymethanimidate

C4H4F5NO2 — CID 118418731

IUPAC1,1,2,2,2-pentafluoroethyl (1E)-N-methoxymethanimidate
SMILESCO/N=C/OC(F)(F)C(F)(F)F
InChIInChI=1S/C4H4F5NO2/c1-11-10-2-12-4(8,9)3(5,6)7/h2H,1H3/b10-2+
InChIKeySZPHWOSJDHEJHA-WTDSWWLTSA-N
MW193.07 g/mol
LogP1.75
Rot. Bonds3

About 1,1,2,2,2-pentafluoroethyl (1E)-N-methoxymethanimidate

1,1,2,2,2-pentafluoroethyl (1E)-N-methoxymethanimidate (PubChem CID 118418731) has the molecular formula C4H4F5NO2 and a molecular weight of 193.07 g/mol. Its IUPAC name is 1,1,2,2,2-pentafluoroethyl (1E)-N-methoxymethanimidate.

Molecular Properties

Compound Name1,1,2,2,2-pentafluoroethyl (1E)-N-methoxymethanimidate
PubChem CID118418731
Molecular FormulaC4H4F5NO2
Molecular Weight193.07 g/mol
Exact Mass193.02
IUPAC Name1,1,2,2,2-pentafluoroethyl (1E)-N-methoxymethanimidate
SMILESCO/N=C/OC(F)(F)C(F)(F)F
InChIInChI=1S/C4H4F5NO2/c1-11-10-2-12-4(8,9)3(5,6)7/h2H,1H3/b10-2+
InChIKeySZPHWOSJDHEJHA-WTDSWWLTSA-N
XLogP1.75
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.07
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,2-pentafluoroethyl (1E)-N-methoxymethanimidate?
The IUPAC name of 1,1,2,2,2-pentafluoroethyl (1E)-N-methoxymethanimidate (CID 118418731) is 1,1,2,2,2-pentafluoroethyl (1E)-N-methoxymethanimidate.
What is the SMILES notation for 1,1,2,2,2-pentafluoroethyl (1E)-N-methoxymethanimidate?
The canonical SMILES for 1,1,2,2,2-pentafluoroethyl (1E)-N-methoxymethanimidate is CO/N=C/OC(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,2-pentafluoroethyl (1E)-N-methoxymethanimidate?
The InChIKey is SZPHWOSJDHEJHA-WTDSWWLTSA-N. The full InChI is InChI=1S/C4H4F5NO2/c1-11-10-2-12-4(8,9)3(5,6)7/h2H,1H3/b10-2+.
What are the key properties of 1,1,2,2,2-pentafluoroethyl (1E)-N-methoxymethanimidate?
1,1,2,2,2-pentafluoroethyl (1E)-N-methoxymethanimidate has a molecular weight of 193.07 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,2-pentafluoroethyl (1E)-N-methoxymethanimidate is sourced from PubChem (CID 118418731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).