ethyl N-ethoxycarbonyl-5,5,5-trifluoropentanimidate

C10H16F3NO3 — CID 54508421

IUPACethyl N-ethoxycarbonyl-5,5,5-trifluoropentanimidate
SMILESCCOC(=O)N=C(CCCC(F)(F)F)OCC
InChIInChI=1S/C10H16F3NO3/c1-3-16-8(14-9(15)17-4-2)6-5-7-10(11,12)13/h3-7H2,1-2H3
InChIKeyYHJOINIUONZCKR-UHFFFAOYSA-N
MW255.24 g/mol
LogP3.31
Rot. Bonds5

About ethyl N-ethoxycarbonyl-5,5,5-trifluoropentanimidate

ethyl N-ethoxycarbonyl-5,5,5-trifluoropentanimidate (PubChem CID 54508421) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is ethyl N-ethoxycarbonyl-5,5,5-trifluoropentanimidate.

Molecular Properties

Compound Nameethyl N-ethoxycarbonyl-5,5,5-trifluoropentanimidate
PubChem CID54508421
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Nameethyl N-ethoxycarbonyl-5,5,5-trifluoropentanimidate
SMILESCCOC(=O)N=C(CCCC(F)(F)F)OCC
InChIInChI=1S/C10H16F3NO3/c1-3-16-8(14-9(15)17-4-2)6-5-7-10(11,12)13/h3-7H2,1-2H3
InChIKeyYHJOINIUONZCKR-UHFFFAOYSA-N
XLogP3.31
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 53.31
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-ethoxycarbonyl-5,5,5-trifluoropentanimidate?
The IUPAC name of ethyl N-ethoxycarbonyl-5,5,5-trifluoropentanimidate (CID 54508421) is ethyl N-ethoxycarbonyl-5,5,5-trifluoropentanimidate.
What is the SMILES notation for ethyl N-ethoxycarbonyl-5,5,5-trifluoropentanimidate?
The canonical SMILES for ethyl N-ethoxycarbonyl-5,5,5-trifluoropentanimidate is CCOC(=O)N=C(CCCC(F)(F)F)OCC.
What is the InChIKey of ethyl N-ethoxycarbonyl-5,5,5-trifluoropentanimidate?
The InChIKey is YHJOINIUONZCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-3-16-8(14-9(15)17-4-2)6-5-7-10(11,12)13/h3-7H2,1-2H3.
What are the key properties of ethyl N-ethoxycarbonyl-5,5,5-trifluoropentanimidate?
ethyl N-ethoxycarbonyl-5,5,5-trifluoropentanimidate has a molecular weight of 255.24 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-ethoxycarbonyl-5,5,5-trifluoropentanimidate is sourced from PubChem (CID 54508421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).