ethyl 4,4,4-trifluoro-3-propyliminobutanoate

C9H14F3NO2 — CID 118376946

IUPACethyl 4,4,4-trifluoro-3-propyliminobutanoate
SMILESCCC/N=C(\CC(=O)OCC)C(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-3-5-13-7(9(10,11)12)6-8(14)15-4-2/h3-6H2,1-2H3/b13-7+
InChIKeyOUCQLQFJQJMOCG-NTUHNPAUSA-N
MW225.21 g/mol
LogP2.35
Rot. Bonds5

About ethyl 4,4,4-trifluoro-3-propyliminobutanoate

ethyl 4,4,4-trifluoro-3-propyliminobutanoate (PubChem CID 118376946) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-propyliminobutanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-propyliminobutanoate
PubChem CID118376946
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Nameethyl 4,4,4-trifluoro-3-propyliminobutanoate
SMILESCCC/N=C(\CC(=O)OCC)C(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-3-5-13-7(9(10,11)12)6-8(14)15-4-2/h3-6H2,1-2H3/b13-7+
InChIKeyOUCQLQFJQJMOCG-NTUHNPAUSA-N
XLogP2.35
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 52.35
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
Ethyl 3-ethylimino-4,4,4-trifluorobutanoate
CID 83401125
4-(2,2-Difluoroethylimino)oxolan-2-one
CID 91053419

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-propyliminobutanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-propyliminobutanoate (CID 118376946) is ethyl 4,4,4-trifluoro-3-propyliminobutanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-propyliminobutanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-propyliminobutanoate is CCC/N=C(\CC(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-propyliminobutanoate?
The InChIKey is OUCQLQFJQJMOCG-NTUHNPAUSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-3-5-13-7(9(10,11)12)6-8(14)15-4-2/h3-6H2,1-2H3/b13-7+.
What are the key properties of ethyl 4,4,4-trifluoro-3-propyliminobutanoate?
ethyl 4,4,4-trifluoro-3-propyliminobutanoate has a molecular weight of 225.21 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-propyliminobutanoate is sourced from PubChem (CID 118376946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).