ethyl 3-(cyclopropylmethylimino)-4,4,4-trifluorobutanoate

C10H14F3NO2 — CID 142419814

IUPACethyl 3-(cyclopropylmethylimino)-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C/C(=N\CC1CC1)C(F)(F)F
InChIInChI=1S/C10H14F3NO2/c1-2-16-9(15)5-8(10(11,12)13)14-6-7-3-4-7/h7H,2-6H2,1H3/b14-8+
InChIKeyOOZJJIFVBUCADZ-RIYZIHGNSA-N
MW237.22 g/mol
LogP2.35
Rot. Bonds5

About ethyl 3-(cyclopropylmethylimino)-4,4,4-trifluorobutanoate

ethyl 3-(cyclopropylmethylimino)-4,4,4-trifluorobutanoate (PubChem CID 142419814) has the molecular formula C10H14F3NO2 and a molecular weight of 237.22 g/mol. Its IUPAC name is ethyl 3-(cyclopropylmethylimino)-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl 3-(cyclopropylmethylimino)-4,4,4-trifluorobutanoate
PubChem CID142419814
Molecular FormulaC10H14F3NO2
Molecular Weight237.22 g/mol
Exact Mass237.10
IUPAC Nameethyl 3-(cyclopropylmethylimino)-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C/C(=N\CC1CC1)C(F)(F)F
InChIInChI=1S/C10H14F3NO2/c1-2-16-9(15)5-8(10(11,12)13)14-6-7-3-4-7/h7H,2-6H2,1H3/b14-8+
InChIKeyOOZJJIFVBUCADZ-RIYZIHGNSA-N
XLogP2.35
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(cyclopropylmethylimino)-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl 3-(cyclopropylmethylimino)-4,4,4-trifluorobutanoate (CID 142419814) is ethyl 3-(cyclopropylmethylimino)-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl 3-(cyclopropylmethylimino)-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl 3-(cyclopropylmethylimino)-4,4,4-trifluorobutanoate is CCOC(=O)C/C(=N\CC1CC1)C(F)(F)F.
What is the InChIKey of ethyl 3-(cyclopropylmethylimino)-4,4,4-trifluorobutanoate?
The InChIKey is OOZJJIFVBUCADZ-RIYZIHGNSA-N. The full InChI is InChI=1S/C10H14F3NO2/c1-2-16-9(15)5-8(10(11,12)13)14-6-7-3-4-7/h7H,2-6H2,1H3/b14-8+.
What are the key properties of ethyl 3-(cyclopropylmethylimino)-4,4,4-trifluorobutanoate?
ethyl 3-(cyclopropylmethylimino)-4,4,4-trifluorobutanoate has a molecular weight of 237.22 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 3-(cyclopropylmethylimino)-4,4,4-trifluorobutanoate is sourced from PubChem (CID 142419814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).