ethyl N-cyano-3,3,3-trifluoropropanimidate

C6H7F3N2O — CID 88950981

IUPACethyl N-cyano-3,3,3-trifluoropropanimidate
SMILESCCO/C(CC(F)(F)F)=N\C#N
InChIInChI=1S/C6H7F3N2O/c1-2-12-5(11-4-10)3-6(7,8)9/h2-3H2,1H3/b11-5-
InChIKeyYEWQBULTIRSJQV-WZUFQYTHSA-N
MW180.13 g/mol
LogP1.85
Rot. Bonds2

About ethyl N-cyano-3,3,3-trifluoropropanimidate

ethyl N-cyano-3,3,3-trifluoropropanimidate (PubChem CID 88950981) has the molecular formula C6H7F3N2O and a molecular weight of 180.13 g/mol. Its IUPAC name is ethyl N-cyano-3,3,3-trifluoropropanimidate.

Molecular Properties

Compound Nameethyl N-cyano-3,3,3-trifluoropropanimidate
PubChem CID88950981
Molecular FormulaC6H7F3N2O
Molecular Weight180.13 g/mol
Exact Mass180.05
IUPAC Nameethyl N-cyano-3,3,3-trifluoropropanimidate
SMILESCCO/C(CC(F)(F)F)=N\C#N
InChIInChI=1S/C6H7F3N2O/c1-2-12-5(11-4-10)3-6(7,8)9/h2-3H2,1H3/b11-5-
InChIKeyYEWQBULTIRSJQV-WZUFQYTHSA-N
XLogP1.85
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.13
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-[ethoxy(iodo)methylidene]propanedinitrile
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ethyl (2S)-2-(cyanomethyl)-2-methylbutanoate
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CID 19805842

Frequently Asked Questions

What is the IUPAC name of ethyl N-cyano-3,3,3-trifluoropropanimidate?
The IUPAC name of ethyl N-cyano-3,3,3-trifluoropropanimidate (CID 88950981) is ethyl N-cyano-3,3,3-trifluoropropanimidate.
What is the SMILES notation for ethyl N-cyano-3,3,3-trifluoropropanimidate?
The canonical SMILES for ethyl N-cyano-3,3,3-trifluoropropanimidate is CCO/C(CC(F)(F)F)=N\C#N.
What is the InChIKey of ethyl N-cyano-3,3,3-trifluoropropanimidate?
The InChIKey is YEWQBULTIRSJQV-WZUFQYTHSA-N. The full InChI is InChI=1S/C6H7F3N2O/c1-2-12-5(11-4-10)3-6(7,8)9/h2-3H2,1H3/b11-5-.
What are the key properties of ethyl N-cyano-3,3,3-trifluoropropanimidate?
ethyl N-cyano-3,3,3-trifluoropropanimidate has a molecular weight of 180.13 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-cyano-3,3,3-trifluoropropanimidate is sourced from PubChem (CID 88950981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).