ethyl 3-(benzylideneamino)-4,4,4-trifluoro-2-methylbutanoate

C14H16F3NO2 — CID 85214610

IUPACethyl 3-(benzylideneamino)-4,4,4-trifluoro-2-methylbutanoate
SMILESCCOC(=O)C(C)C(/N=C/c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H16F3NO2/c1-3-20-13(19)10(2)12(14(15,16)17)18-9-11-7-5-4-6-8-11/h4-10,12H,3H2,1-2H3/b18-9+
InChIKeyRLPWBTRGXPHJED-GIJQJNRQSA-N
MW287.28 g/mol
LogP3.24
Rot. Bonds5

About ethyl 3-(benzylideneamino)-4,4,4-trifluoro-2-methylbutanoate

ethyl 3-(benzylideneamino)-4,4,4-trifluoro-2-methylbutanoate (PubChem CID 85214610) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is ethyl 3-(benzylideneamino)-4,4,4-trifluoro-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 3-(benzylideneamino)-4,4,4-trifluoro-2-methylbutanoate
PubChem CID85214610
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Nameethyl 3-(benzylideneamino)-4,4,4-trifluoro-2-methylbutanoate
SMILESCCOC(=O)C(C)C(/N=C/c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H16F3NO2/c1-3-20-13(19)10(2)12(14(15,16)17)18-9-11-7-5-4-6-8-11/h4-10,12H,3H2,1-2H3/b18-9+
InChIKeyRLPWBTRGXPHJED-GIJQJNRQSA-N
XLogP3.24
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.24
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-(benzylideneamino)-4,4,4-trifluoro-2-methylbutanoate?
The IUPAC name of ethyl 3-(benzylideneamino)-4,4,4-trifluoro-2-methylbutanoate (CID 85214610) is ethyl 3-(benzylideneamino)-4,4,4-trifluoro-2-methylbutanoate.
What is the SMILES notation for ethyl 3-(benzylideneamino)-4,4,4-trifluoro-2-methylbutanoate?
The canonical SMILES for ethyl 3-(benzylideneamino)-4,4,4-trifluoro-2-methylbutanoate is CCOC(=O)C(C)C(/N=C/c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 3-(benzylideneamino)-4,4,4-trifluoro-2-methylbutanoate?
The InChIKey is RLPWBTRGXPHJED-GIJQJNRQSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-3-20-13(19)10(2)12(14(15,16)17)18-9-11-7-5-4-6-8-11/h4-10,12H,3H2,1-2H3/b18-9+.
What are the key properties of ethyl 3-(benzylideneamino)-4,4,4-trifluoro-2-methylbutanoate?
ethyl 3-(benzylideneamino)-4,4,4-trifluoro-2-methylbutanoate has a molecular weight of 287.28 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzylideneamino)-4,4,4-trifluoro-2-methylbutanoate is sourced from PubChem (CID 85214610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).