dimethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanedioate

C18H17F6NO4 — CID 171618156

IUPACdimethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanedioate
SMILESC=CC(CCC(=O)OC)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C18H17F6NO4/c1-4-16(15(27)29-3,6-5-14(26)28-2)25-10-11-7-12(17(19,20)21)9-13(8-11)18(22,23)24/h4,7-10H,1,5-6H2,2-3H3/b25-10+
InChIKeyZAFHRXNQZCOPDM-KIBLKLHPSA-N
MW425.33 g/mol
LogP4.19
Rot. Bonds7

About dimethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanedioate

dimethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanedioate (PubChem CID 171618156) has the molecular formula C18H17F6NO4 and a molecular weight of 425.33 g/mol. Its IUPAC name is dimethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanedioate.

Molecular Properties

Compound Namedimethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanedioate
PubChem CID171618156
Molecular FormulaC18H17F6NO4
Molecular Weight425.33 g/mol
Exact Mass425.11
IUPAC Namedimethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanedioate
SMILESC=CC(CCC(=O)OC)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C18H17F6NO4/c1-4-16(15(27)29-3,6-5-14(26)28-2)25-10-11-7-12(17(19,20)21)9-13(8-11)18(22,23)24/h4,7-10H,1,5-6H2,2-3H3/b25-10+
InChIKeyZAFHRXNQZCOPDM-KIBLKLHPSA-N
XLogP4.19
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 2-((diphenylmethylene)amino)-3-(trifluoromethyl)pentanedioate
CID 11133861
Methyl 2-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]but-3-enoate
CID 171618063
Methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-methylbut-3-enoate
CID 171618064
Dimethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylbutanedioate
CID 171618083
Methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethylbut-3-enoate
CID 171618117
Methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanoate
CID 171618118
Methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenyl-4-methylpentanoate
CID 171618136
Methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-propan-2-ylbut-3-enoate
CID 171618145
Methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-cyclohexylbut-3-enoate
CID 171618155
Methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-(2-phenylethyl)but-3-enoate
CID 171618163
methyl (3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-(bromomethyl)-3-methylpentanoate
CID 172228010
Dimethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-(bromomethyl)pentanedioate
CID 172228027

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanedioate?
The IUPAC name of dimethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanedioate (CID 171618156) is dimethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanedioate.
What is the SMILES notation for dimethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanedioate?
The canonical SMILES for dimethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanedioate is C=CC(CCC(=O)OC)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanedioate?
The InChIKey is ZAFHRXNQZCOPDM-KIBLKLHPSA-N. The full InChI is InChI=1S/C18H17F6NO4/c1-4-16(15(27)29-3,6-5-14(26)28-2)25-10-11-7-12(17(19,20)21)9-13(8-11)18(22,23)24/h4,7-10H,1,5-6H2,2-3H3/b25-10+.
What are the key properties of dimethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanedioate?
dimethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanedioate has a molecular weight of 425.33 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanedioate is sourced from PubChem (CID 171618156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).