ethyl 3-ethylimino-4,4,4-trifluorobutanoate

C8H12F3NO2 — CID 83401125

IUPACethyl 3-ethylimino-4,4,4-trifluorobutanoate
SMILESCC/N=C(\CC(=O)OCC)C(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-3-12-6(8(9,10)11)5-7(13)14-4-2/h3-5H2,1-2H3/b12-6+
InChIKeyKYDKLVVLUPVPSO-WUXMJOGZSA-N
MW211.18 g/mol
LogP1.96
Rot. Bonds4

About ethyl 3-ethylimino-4,4,4-trifluorobutanoate

ethyl 3-ethylimino-4,4,4-trifluorobutanoate (PubChem CID 83401125) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is ethyl 3-ethylimino-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl 3-ethylimino-4,4,4-trifluorobutanoate
PubChem CID83401125
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Nameethyl 3-ethylimino-4,4,4-trifluorobutanoate
SMILESCC/N=C(\CC(=O)OCC)C(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-3-12-6(8(9,10)11)5-7(13)14-4-2/h3-5H2,1-2H3/b12-6+
InChIKeyKYDKLVVLUPVPSO-WUXMJOGZSA-N
XLogP1.96
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(Propan-2-yl)-2-(trifluoromethyl)-2,5-dihydro-1,3-oxazol-5-one
CID 14290091
Ethyl 3-propan-2-yliminobutanoate
CID 90808573
4-Propyl-2-(trifluoromethyl)-5(2H)-oxazolone
CID 12223674
ethyl (3Z)-3-(dimethylhydrazinylidene)-4,4,4-trifluorobutanoate
CID 23266296
4-ethyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one
CID 102120437
Ethyl 4,4,4-trifluoro-3-methyliminobutanoate
CID 7009199
Ethyl (3Z)-4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate
CID 11276450
Propan-2-yl 4,4,4-trifluoro-3-methyliminobutanoate
CID 53773276
Ethyl 3-ethoxycarbonylimino-4,4,4-trifluorobutanoate
CID 57278485
Ethyl 4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate
CID 72780337
4-(2,2-Difluoroethylimino)oxolan-2-one
CID 91053419
Ethyl 4,4,4-trifluoro-3-propyliminobutanoate
CID 118376946

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethylimino-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl 3-ethylimino-4,4,4-trifluorobutanoate (CID 83401125) is ethyl 3-ethylimino-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl 3-ethylimino-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl 3-ethylimino-4,4,4-trifluorobutanoate is CC/N=C(\CC(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 3-ethylimino-4,4,4-trifluorobutanoate?
The InChIKey is KYDKLVVLUPVPSO-WUXMJOGZSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-3-12-6(8(9,10)11)5-7(13)14-4-2/h3-5H2,1-2H3/b12-6+.
What are the key properties of ethyl 3-ethylimino-4,4,4-trifluorobutanoate?
ethyl 3-ethylimino-4,4,4-trifluorobutanoate has a molecular weight of 211.18 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethylimino-4,4,4-trifluorobutanoate is sourced from PubChem (CID 83401125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).