ethyl N-[2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]amino]phenyl]ethanimidate

C14H13F9N2O — CID 122229615

IUPACethyl N-[2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]amino]phenyl]ethanimidate
SMILESCCO/C(C)=N/c1ccccc1NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H13F9N2O/c1-3-26-8(2)24-9-6-4-5-7-10(9)25-11(12(15,16)17,13(18,19)20)14(21,22)23/h4-7,25H,3H2,1-2H3/b24-8+
InChIKeyHHXCXFUFDFJRSO-KTZMUZOWSA-N
MW396.25 g/mol
LogP5.61
Rot. Bonds4

About ethyl N-[2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]amino]phenyl]ethanimidate

ethyl N-[2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]amino]phenyl]ethanimidate (PubChem CID 122229615) has the molecular formula C14H13F9N2O and a molecular weight of 396.25 g/mol. Its IUPAC name is ethyl N-[2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]amino]phenyl]ethanimidate.

Molecular Properties

Compound Nameethyl N-[2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]amino]phenyl]ethanimidate
PubChem CID122229615
Molecular FormulaC14H13F9N2O
Molecular Weight396.25 g/mol
Exact Mass396.09
IUPAC Nameethyl N-[2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]amino]phenyl]ethanimidate
SMILESCCO/C(C)=N/c1ccccc1NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H13F9N2O/c1-3-26-8(2)24-9-6-4-5-7-10(9)25-11(12(15,16)17,13(18,19)20)14(21,22)23/h4-7,25H,3H2,1-2H3/b24-8+
InChIKeyHHXCXFUFDFJRSO-KTZMUZOWSA-N
XLogP5.61
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.25
LogP ≤ 55.61
H-Bond Donors ≤ 51
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-[2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]amino]phenyl]ethanimidate?
The IUPAC name of ethyl N-[2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]amino]phenyl]ethanimidate (CID 122229615) is ethyl N-[2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]amino]phenyl]ethanimidate.
What is the SMILES notation for ethyl N-[2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]amino]phenyl]ethanimidate?
The canonical SMILES for ethyl N-[2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]amino]phenyl]ethanimidate is CCO/C(C)=N/c1ccccc1NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl N-[2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]amino]phenyl]ethanimidate?
The InChIKey is HHXCXFUFDFJRSO-KTZMUZOWSA-N. The full InChI is InChI=1S/C14H13F9N2O/c1-3-26-8(2)24-9-6-4-5-7-10(9)25-11(12(15,16)17,13(18,19)20)14(21,22)23/h4-7,25H,3H2,1-2H3/b24-8+.
What are the key properties of ethyl N-[2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]amino]phenyl]ethanimidate?
ethyl N-[2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]amino]phenyl]ethanimidate has a molecular weight of 396.25 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]amino]phenyl]ethanimidate is sourced from PubChem (CID 122229615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).