methyl 3,3,3-trifluoro-N-methylpropanimidate

C5H8F3NO — CID 123873705

IUPACmethyl 3,3,3-trifluoro-N-methylpropanimidate
SMILESC/N=C(/CC(F)(F)F)OC
InChIInChI=1S/C5H8F3NO/c1-9-4(10-2)3-5(6,7)8/h3H2,1-2H3/b9-4-
InChIKeyYCOTXHTXEDUQSZ-WTKPLQERSA-N
MW155.12 g/mol
LogP1.61
Rot. Bonds1

About methyl 3,3,3-trifluoro-N-methylpropanimidate

methyl 3,3,3-trifluoro-N-methylpropanimidate (PubChem CID 123873705) has the molecular formula C5H8F3NO and a molecular weight of 155.12 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-N-methylpropanimidate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-N-methylpropanimidate
PubChem CID123873705
Molecular FormulaC5H8F3NO
Molecular Weight155.12 g/mol
Exact Mass155.06
IUPAC Namemethyl 3,3,3-trifluoro-N-methylpropanimidate
SMILESC/N=C(/CC(F)(F)F)OC
InChIInChI=1S/C5H8F3NO/c1-9-4(10-2)3-5(6,7)8/h3H2,1-2H3/b9-4-
InChIKeyYCOTXHTXEDUQSZ-WTKPLQERSA-N
XLogP1.61
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.12
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 3,3,3-trifluoro-N-methylpropanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-N-methylpropanimidate?
The IUPAC name of methyl 3,3,3-trifluoro-N-methylpropanimidate (CID 123873705) is methyl 3,3,3-trifluoro-N-methylpropanimidate.
What is the SMILES notation for methyl 3,3,3-trifluoro-N-methylpropanimidate?
The canonical SMILES for methyl 3,3,3-trifluoro-N-methylpropanimidate is C/N=C(/CC(F)(F)F)OC.
What is the InChIKey of methyl 3,3,3-trifluoro-N-methylpropanimidate?
The InChIKey is YCOTXHTXEDUQSZ-WTKPLQERSA-N. The full InChI is InChI=1S/C5H8F3NO/c1-9-4(10-2)3-5(6,7)8/h3H2,1-2H3/b9-4-.
What are the key properties of methyl 3,3,3-trifluoro-N-methylpropanimidate?
methyl 3,3,3-trifluoro-N-methylpropanimidate has a molecular weight of 155.12 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-N-methylpropanimidate is sourced from PubChem (CID 123873705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).