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

C17H17F6NO2 — CID 171618145

IUPACmethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-propan-2-ylbut-3-enoate
SMILESC=CC(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(C(=O)OC)C(C)C
InChIInChI=1S/C17H17F6NO2/c1-5-15(10(2)3,14(25)26-4)24-9-11-6-12(16(18,19)20)8-13(7-11)17(21,22)23/h5-10H,1H2,2-4H3/b24-9+
InChIKeyYTSPYGWQFHJJME-PGGKNCGUSA-N
MW381.32 g/mol
LogP4.90
Rot. Bonds5

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

methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-propan-2-ylbut-3-enoate (PubChem CID 171618145) has the molecular formula C17H17F6NO2 and a molecular weight of 381.32 g/mol. Its IUPAC name is methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-propan-2-ylbut-3-enoate.

Molecular Properties

Compound Namemethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-propan-2-ylbut-3-enoate
PubChem CID171618145
Molecular FormulaC17H17F6NO2
Molecular Weight381.32 g/mol
Exact Mass381.12
IUPAC Namemethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-propan-2-ylbut-3-enoate
SMILESC=CC(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(C(=O)OC)C(C)C
InChIInChI=1S/C17H17F6NO2/c1-5-15(10(2)3,14(25)26-4)24-9-11-6-12(16(18,19)20)8-13(7-11)17(21,22)23/h5-10H,1H2,2-4H3/b24-9+
InChIKeyYTSPYGWQFHJJME-PGGKNCGUSA-N
XLogP4.90
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 54.90
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-propan-2-ylbut-3-enoate?
The IUPAC name of methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-propan-2-ylbut-3-enoate (CID 171618145) is methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-propan-2-ylbut-3-enoate.
What is the SMILES notation for methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-propan-2-ylbut-3-enoate?
The canonical SMILES for methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-propan-2-ylbut-3-enoate is C=CC(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(C(=O)OC)C(C)C.
What is the InChIKey of methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-propan-2-ylbut-3-enoate?
The InChIKey is YTSPYGWQFHJJME-PGGKNCGUSA-N. The full InChI is InChI=1S/C17H17F6NO2/c1-5-15(10(2)3,14(25)26-4)24-9-11-6-12(16(18,19)20)8-13(7-11)17(21,22)23/h5-10H,1H2,2-4H3/b24-9+.
What are the key properties of methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-propan-2-ylbut-3-enoate?
methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-propan-2-ylbut-3-enoate has a molecular weight of 381.32 g/mol, XLogP of 4.90, 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-propan-2-ylbut-3-enoate is sourced from PubChem (CID 171618145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).