2-[(3,4,5-trifluoro-N-pentan-3-ylanilino)methylidene]propanedioic acid

C15H16F3NO4 — CID 23117773

IUPAC2-[(3,4,5-trifluoro-N-pentan-3-ylanilino)methylidene]propanedioic acid
SMILESCCC(CC)N(C=C(C(=O)O)C(=O)O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H16F3NO4/c1-3-8(4-2)19(7-10(14(20)21)15(22)23)9-5-11(16)13(18)12(17)6-9/h5-8H,3-4H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyVTHZLACZBQYQBF-UHFFFAOYSA-N
MW331.29 g/mol
LogP3.15
Rot. Bonds7

About 2-[(3,4,5-trifluoro-N-pentan-3-ylanilino)methylidene]propanedioic acid

2-[(3,4,5-trifluoro-N-pentan-3-ylanilino)methylidene]propanedioic acid (PubChem CID 23117773) has the molecular formula C15H16F3NO4 and a molecular weight of 331.29 g/mol. Its IUPAC name is 2-[(3,4,5-trifluoro-N-pentan-3-ylanilino)methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[(3,4,5-trifluoro-N-pentan-3-ylanilino)methylidene]propanedioic acid
PubChem CID23117773
Molecular FormulaC15H16F3NO4
Molecular Weight331.29 g/mol
Exact Mass331.10
IUPAC Name2-[(3,4,5-trifluoro-N-pentan-3-ylanilino)methylidene]propanedioic acid
SMILESCCC(CC)N(C=C(C(=O)O)C(=O)O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H16F3NO4/c1-3-8(4-2)19(7-10(14(20)21)15(22)23)9-5-11(16)13(18)12(17)6-9/h5-8H,3-4H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyVTHZLACZBQYQBF-UHFFFAOYSA-N
XLogP3.15
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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

1-(4-Fluorophenyl)-5-hydroxy-4-oxopyridine-3-carboxylic acid
CID 134150273
1-(4-Fluorophenyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid
CID 58443246
1-(2-Fluorophenyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid
CID 61726619
diethyl 2-[(N-ethyl-2,3,4-trifluoroanilino)methylidene]propanedioate
CID 10914932
Diethyl [2,3,4-trifluoro[(1S)-2-hydroxy-1-methylethyl]anilino]methylenemalonate
CID 11485652
diethyl 2-[(2,3,4-trifluoro-N-propan-2-ylanilino)methylidene]propanedioate
CID 13477691
diethyl 2-[(N-cyclopropyl-2,3,4-trifluoroanilino)methylidene]propanedioate
CID 13505968
1-(4-Fluorophenyl)-6-methyl-4-oxo-1,4-dihydronicotinic acid
CID 14027755
2-[(2,3-Difluoroanilino)methylidene]propanedioic acid
CID 17908784
diethyl 2-[[2,3,4-trifluoro-N-(2-fluoroethyl)anilino]methylidene]propanedioate
CID 19926855
diethyl 2-[(N-ethyl-3,4-difluoroanilino)methylidene]propanedioate
CID 19926856
1-(4-Fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 21081527

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4,5-trifluoro-N-pentan-3-ylanilino)methylidene]propanedioic acid?
The IUPAC name of 2-[(3,4,5-trifluoro-N-pentan-3-ylanilino)methylidene]propanedioic acid (CID 23117773) is 2-[(3,4,5-trifluoro-N-pentan-3-ylanilino)methylidene]propanedioic acid.
What is the SMILES notation for 2-[(3,4,5-trifluoro-N-pentan-3-ylanilino)methylidene]propanedioic acid?
The canonical SMILES for 2-[(3,4,5-trifluoro-N-pentan-3-ylanilino)methylidene]propanedioic acid is CCC(CC)N(C=C(C(=O)O)C(=O)O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-[(3,4,5-trifluoro-N-pentan-3-ylanilino)methylidene]propanedioic acid?
The InChIKey is VTHZLACZBQYQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO4/c1-3-8(4-2)19(7-10(14(20)21)15(22)23)9-5-11(16)13(18)12(17)6-9/h5-8H,3-4H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-[(3,4,5-trifluoro-N-pentan-3-ylanilino)methylidene]propanedioic acid?
2-[(3,4,5-trifluoro-N-pentan-3-ylanilino)methylidene]propanedioic acid has a molecular weight of 331.29 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4,5-trifluoro-N-pentan-3-ylanilino)methylidene]propanedioic acid is sourced from PubChem (CID 23117773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).