ethyl 3-cyclopropylimino-4,4,4-trifluorobutanoate

C9H12F3NO2 — CID 139608175

IUPACethyl 3-cyclopropylimino-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C/C(=N\C1CC1)C(F)(F)F
InChIInChI=1S/C9H12F3NO2/c1-2-15-8(14)5-7(9(10,11)12)13-6-3-4-6/h6H,2-5H2,1H3/b13-7+
InChIKeyVXTQCUCAUQYJDH-NTUHNPAUSA-N
MW223.19 g/mol
LogP2.11
Rot. Bonds4

About ethyl 3-cyclopropylimino-4,4,4-trifluorobutanoate

ethyl 3-cyclopropylimino-4,4,4-trifluorobutanoate (PubChem CID 139608175) has the molecular formula C9H12F3NO2 and a molecular weight of 223.19 g/mol. Its IUPAC name is ethyl 3-cyclopropylimino-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl 3-cyclopropylimino-4,4,4-trifluorobutanoate
PubChem CID139608175
Molecular FormulaC9H12F3NO2
Molecular Weight223.19 g/mol
Exact Mass223.08
IUPAC Nameethyl 3-cyclopropylimino-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C/C(=N\C1CC1)C(F)(F)F
InChIInChI=1S/C9H12F3NO2/c1-2-15-8(14)5-7(9(10,11)12)13-6-3-4-6/h6H,2-5H2,1H3/b13-7+
InChIKeyVXTQCUCAUQYJDH-NTUHNPAUSA-N
XLogP2.11
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 52.11
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

Ethyl 3-propan-2-yliminobutanoate
CID 90808573
Ethyl 4,4,4-trifluoro-3-methyliminobutanoate
CID 7009199
Propan-2-yl 4,4,4-trifluoro-3-methyliminobutanoate
CID 53773276
Ethyl 3-ethylimino-4,4,4-trifluorobutanoate
CID 83401125
Ethyl 4,4,4-trifluoro-3-propyliminobutanoate
CID 118376946
Ethyl 3-(cyclopropylmethylimino)-4,4,4-trifluorobutanoate
CID 142419814
Ethyl 4,4,4-trifluoro-3-propan-2-yliminobutanoate
CID 178130162
Methyl 3-cyclopropyliminobutanoate
CID 53865749
Ethyl 3-cyclopropyliminobutanoate
CID 90894658

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclopropylimino-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl 3-cyclopropylimino-4,4,4-trifluorobutanoate (CID 139608175) is ethyl 3-cyclopropylimino-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl 3-cyclopropylimino-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl 3-cyclopropylimino-4,4,4-trifluorobutanoate is CCOC(=O)C/C(=N\C1CC1)C(F)(F)F.
What is the InChIKey of ethyl 3-cyclopropylimino-4,4,4-trifluorobutanoate?
The InChIKey is VXTQCUCAUQYJDH-NTUHNPAUSA-N. The full InChI is InChI=1S/C9H12F3NO2/c1-2-15-8(14)5-7(9(10,11)12)13-6-3-4-6/h6H,2-5H2,1H3/b13-7+.
What are the key properties of ethyl 3-cyclopropylimino-4,4,4-trifluorobutanoate?
ethyl 3-cyclopropylimino-4,4,4-trifluorobutanoate has a molecular weight of 223.19 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclopropylimino-4,4,4-trifluorobutanoate is sourced from PubChem (CID 139608175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).