bis(2,2,2-trifluoroethyl) 2-[(N,4-dimethylanilino)-methoxymethylidene]propanedioate

C17H17F6NO5 — CID 10993676

IUPACbis(2,2,2-trifluoroethyl) 2-[(N,4-dimethylanilino)-methoxymethylidene]propanedioate
SMILESCOC(=C(C(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F)N(C)c1ccc(C)cc1
InChIInChI=1S/C17H17F6NO5/c1-10-4-6-11(7-5-10)24(2)13(27-3)12(14(25)28-8-16(18,19)20)15(26)29-9-17(21,22)23/h4-7H,8-9H2,1-3H3
InChIKeyDNNGMMWLYSMUNO-UHFFFAOYSA-N
MW429.31 g/mol
LogP3.50
Rot. Bonds7

About bis(2,2,2-trifluoroethyl) 2-[(N,4-dimethylanilino)-methoxymethylidene]propanedioate

bis(2,2,2-trifluoroethyl) 2-[(N,4-dimethylanilino)-methoxymethylidene]propanedioate (PubChem CID 10993676) has the molecular formula C17H17F6NO5 and a molecular weight of 429.31 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethyl) 2-[(N,4-dimethylanilino)-methoxymethylidene]propanedioate.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethyl) 2-[(N,4-dimethylanilino)-methoxymethylidene]propanedioate
PubChem CID10993676
Molecular FormulaC17H17F6NO5
Molecular Weight429.31 g/mol
Exact Mass429.10
IUPAC Namebis(2,2,2-trifluoroethyl) 2-[(N,4-dimethylanilino)-methoxymethylidene]propanedioate
SMILESCOC(=C(C(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F)N(C)c1ccc(C)cc1
InChIInChI=1S/C17H17F6NO5/c1-10-4-6-11(7-5-10)24(2)13(27-3)12(14(25)28-8-16(18,19)20)15(26)29-9-17(21,22)23/h4-7H,8-9H2,1-3H3
InChIKeyDNNGMMWLYSMUNO-UHFFFAOYSA-N
XLogP3.50
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoroethyl 2-methylprop-2-enoate;1,4-xylene
CID 67852922
3,3,3-trifluoro-N-methyl-N-(4-methylphenyl)propanamide
CID 141436970
1-O-methyl 3-O-(2,2,2-trifluoroethyl) 2-[(4-methylphenyl)carbamoyl]propanedioate
CID 10871324
methyl 2-[methyl-(4-methylphenyl)carbamoyl]butanoate
CID 115187857
2,2,2-trifluoroethyl N-methyl-N-(4-nitrophenyl)carbamate
CID 39871530
2-amino-N-methyl-N-(4-methylphenyl)acetamide
CID 22617441
methyl 2-chloro-2-[methyl-(4-methylphenyl)carbamoyl]butanoate
CID 139208848
2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)acetamide
CID 81341154
2,2,2-trifluoroethyl 2-(4-methylphenoxy)propanoate
CID 146526270
ethyl 3-(N,4-dimethylanilino)-3-sulfanylidenepropanoate
CID 10777151
3-tert-butyl-1-methyl-1-(4-methylphenyl)urea
CID 116655410
bis(2,2,2-trifluoroethyl) 2-[methoxy-(propan-2-ylamino)methylidene]propanedioate
CID 11122136

Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroethyl) 2-[(N,4-dimethylanilino)-methoxymethylidene]propanedioate?
The IUPAC name of bis(2,2,2-trifluoroethyl) 2-[(N,4-dimethylanilino)-methoxymethylidene]propanedioate (CID 10993676) is bis(2,2,2-trifluoroethyl) 2-[(N,4-dimethylanilino)-methoxymethylidene]propanedioate.
What is the SMILES notation for bis(2,2,2-trifluoroethyl) 2-[(N,4-dimethylanilino)-methoxymethylidene]propanedioate?
The canonical SMILES for bis(2,2,2-trifluoroethyl) 2-[(N,4-dimethylanilino)-methoxymethylidene]propanedioate is COC(=C(C(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F)N(C)c1ccc(C)cc1.
What is the InChIKey of bis(2,2,2-trifluoroethyl) 2-[(N,4-dimethylanilino)-methoxymethylidene]propanedioate?
The InChIKey is DNNGMMWLYSMUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F6NO5/c1-10-4-6-11(7-5-10)24(2)13(27-3)12(14(25)28-8-16(18,19)20)15(26)29-9-17(21,22)23/h4-7H,8-9H2,1-3H3.
What are the key properties of bis(2,2,2-trifluoroethyl) 2-[(N,4-dimethylanilino)-methoxymethylidene]propanedioate?
bis(2,2,2-trifluoroethyl) 2-[(N,4-dimethylanilino)-methoxymethylidene]propanedioate has a molecular weight of 429.31 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroethyl) 2-[(N,4-dimethylanilino)-methoxymethylidene]propanedioate is sourced from PubChem (CID 10993676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).