2-(N-cyclopropyl-5-ethyl-2,3,4-trifluoroanilino)-3-ethylbut-2-enedioic acid

C17H18F3NO4 — CID 173313423

IUPAC2-(N-cyclopropyl-5-ethyl-2,3,4-trifluoroanilino)-3-ethylbut-2-enedioic acid
SMILESCCC(C(=O)O)=C(C(=O)O)N(c1cc(CC)c(F)c(F)c1F)C1CC1
InChIInChI=1S/C17H18F3NO4/c1-3-8-7-11(13(19)14(20)12(8)18)21(9-5-6-9)15(17(24)25)10(4-2)16(22)23/h7,9H,3-6H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyZAPYRMJVNPDNTD-UHFFFAOYSA-N
MW357.33 g/mol
LogP3.47
Rot. Bonds7

About 2-(N-cyclopropyl-5-ethyl-2,3,4-trifluoroanilino)-3-ethylbut-2-enedioic acid

2-(N-cyclopropyl-5-ethyl-2,3,4-trifluoroanilino)-3-ethylbut-2-enedioic acid (PubChem CID 173313423) has the molecular formula C17H18F3NO4 and a molecular weight of 357.33 g/mol. Its IUPAC name is 2-(N-cyclopropyl-5-ethyl-2,3,4-trifluoroanilino)-3-ethylbut-2-enedioic acid.

Molecular Properties

Compound Name2-(N-cyclopropyl-5-ethyl-2,3,4-trifluoroanilino)-3-ethylbut-2-enedioic acid
PubChem CID173313423
Molecular FormulaC17H18F3NO4
Molecular Weight357.33 g/mol
Exact Mass357.12
IUPAC Name2-(N-cyclopropyl-5-ethyl-2,3,4-trifluoroanilino)-3-ethylbut-2-enedioic acid
SMILESCCC(C(=O)O)=C(C(=O)O)N(c1cc(CC)c(F)c(F)c1F)C1CC1
InChIInChI=1S/C17H18F3NO4/c1-3-8-7-11(13(19)14(20)12(8)18)21(9-5-6-9)15(17(24)25)10(4-2)16(22)23/h7,9H,3-6H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyZAPYRMJVNPDNTD-UHFFFAOYSA-N
XLogP3.47
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N-cyclopropyl-5-ethyl-2,3,4-trifluoroanilino)-3-ethylbut-2-enedioic acid?
The IUPAC name of 2-(N-cyclopropyl-5-ethyl-2,3,4-trifluoroanilino)-3-ethylbut-2-enedioic acid (CID 173313423) is 2-(N-cyclopropyl-5-ethyl-2,3,4-trifluoroanilino)-3-ethylbut-2-enedioic acid.
What is the SMILES notation for 2-(N-cyclopropyl-5-ethyl-2,3,4-trifluoroanilino)-3-ethylbut-2-enedioic acid?
The canonical SMILES for 2-(N-cyclopropyl-5-ethyl-2,3,4-trifluoroanilino)-3-ethylbut-2-enedioic acid is CCC(C(=O)O)=C(C(=O)O)N(c1cc(CC)c(F)c(F)c1F)C1CC1.
What is the InChIKey of 2-(N-cyclopropyl-5-ethyl-2,3,4-trifluoroanilino)-3-ethylbut-2-enedioic acid?
The InChIKey is ZAPYRMJVNPDNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO4/c1-3-8-7-11(13(19)14(20)12(8)18)21(9-5-6-9)15(17(24)25)10(4-2)16(22)23/h7,9H,3-6H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-(N-cyclopropyl-5-ethyl-2,3,4-trifluoroanilino)-3-ethylbut-2-enedioic acid?
2-(N-cyclopropyl-5-ethyl-2,3,4-trifluoroanilino)-3-ethylbut-2-enedioic acid has a molecular weight of 357.33 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-cyclopropyl-5-ethyl-2,3,4-trifluoroanilino)-3-ethylbut-2-enedioic acid is sourced from PubChem (CID 173313423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).