methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethylbut-3-enoate

C16H15F6NO2 — CID 171618117

IUPACmethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethylbut-3-enoate
SMILESC=CC(CC)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C16H15F6NO2/c1-4-14(5-2,13(24)25-3)23-9-10-6-11(15(17,18)19)8-12(7-10)16(20,21)22/h4,6-9H,1,5H2,2-3H3/b23-9+
InChIKeyREQBUXYZTKSYID-NUGSKGIGSA-N
MW367.29 g/mol
LogP4.65
Rot. Bonds5

About methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethylbut-3-enoate

methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethylbut-3-enoate (PubChem CID 171618117) has the molecular formula C16H15F6NO2 and a molecular weight of 367.29 g/mol. Its IUPAC name is methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethylbut-3-enoate.

Molecular Properties

Compound Namemethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethylbut-3-enoate
PubChem CID171618117
Molecular FormulaC16H15F6NO2
Molecular Weight367.29 g/mol
Exact Mass367.10
IUPAC Namemethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethylbut-3-enoate
SMILESC=CC(CC)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C16H15F6NO2/c1-4-14(5-2,13(24)25-3)23-9-10-6-11(15(17,18)19)8-12(7-10)16(20,21)22/h4,6-9H,1,5H2,2-3H3/b23-9+
InChIKeyREQBUXYZTKSYID-NUGSKGIGSA-N
XLogP4.65
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethylbut-3-enoate?
The IUPAC name of methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethylbut-3-enoate (CID 171618117) is methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethylbut-3-enoate.
What is the SMILES notation for methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethylbut-3-enoate?
The canonical SMILES for methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethylbut-3-enoate is C=CC(CC)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC.
What is the InChIKey of methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethylbut-3-enoate?
The InChIKey is REQBUXYZTKSYID-NUGSKGIGSA-N. The full InChI is InChI=1S/C16H15F6NO2/c1-4-14(5-2,13(24)25-3)23-9-10-6-11(15(17,18)19)8-12(7-10)16(20,21)22/h4,6-9H,1,5H2,2-3H3/b23-9+.
What are the key properties of methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethylbut-3-enoate?
methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethylbut-3-enoate has a molecular weight of 367.29 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethylbut-3-enoate is sourced from PubChem (CID 171618117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).