(E)-4-oxo-4-[[9-[(2,2,2-trifluoroacetyl)amino]-9H-fluoren-2-yl]amino]but-2-enoic acid

C19H13F3N2O4 — CID 6309691

IUPAC(E)-4-oxo-4-[[9-[(2,2,2-trifluoroacetyl)amino]-9H-fluoren-2-yl]amino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc2c(c1)C(NC(=O)C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C19H13F3N2O4/c20-19(21,22)18(28)24-17-13-4-2-1-3-11(13)12-6-5-10(9-14(12)17)23-15(25)7-8-16(26)27/h1-9,17H,(H,23,25)(H,24,28)(H,26,27)/b8-7+
InChIKeyXYHFOCVVLDYSPO-BQYQJAHWSA-N
MW390.32 g/mol
LogP3.01
Rot. Bonds4

About (E)-4-oxo-4-[[9-[(2,2,2-trifluoroacetyl)amino]-9H-fluoren-2-yl]amino]but-2-enoic acid

(E)-4-oxo-4-[[9-[(2,2,2-trifluoroacetyl)amino]-9H-fluoren-2-yl]amino]but-2-enoic acid (PubChem CID 6309691) has the molecular formula C19H13F3N2O4 and a molecular weight of 390.32 g/mol. Its IUPAC name is (E)-4-oxo-4-[[9-[(2,2,2-trifluoroacetyl)amino]-9H-fluoren-2-yl]amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[[9-[(2,2,2-trifluoroacetyl)amino]-9H-fluoren-2-yl]amino]but-2-enoic acid
PubChem CID6309691
Molecular FormulaC19H13F3N2O4
Molecular Weight390.32 g/mol
Exact Mass390.08
IUPAC Name(E)-4-oxo-4-[[9-[(2,2,2-trifluoroacetyl)amino]-9H-fluoren-2-yl]amino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc2c(c1)C(NC(=O)C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C19H13F3N2O4/c20-19(21,22)18(28)24-17-13-4-2-1-3-11(13)12-6-5-10(9-14(12)17)23-15(25)7-8-16(26)27/h1-9,17H,(H,23,25)(H,24,28)(H,26,27)/b8-7+
InChIKeyXYHFOCVVLDYSPO-BQYQJAHWSA-N
XLogP3.01
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[[9-[(2,2,2-trifluoroacetyl)amino]-9H-fluoren-2-yl]amino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[[9-[(2,2,2-trifluoroacetyl)amino]-9H-fluoren-2-yl]amino]but-2-enoic acid (CID 6309691) is (E)-4-oxo-4-[[9-[(2,2,2-trifluoroacetyl)amino]-9H-fluoren-2-yl]amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[[9-[(2,2,2-trifluoroacetyl)amino]-9H-fluoren-2-yl]amino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[[9-[(2,2,2-trifluoroacetyl)amino]-9H-fluoren-2-yl]amino]but-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc2c(c1)C(NC(=O)C(F)(F)F)c1ccccc1-2.
What is the InChIKey of (E)-4-oxo-4-[[9-[(2,2,2-trifluoroacetyl)amino]-9H-fluoren-2-yl]amino]but-2-enoic acid?
The InChIKey is XYHFOCVVLDYSPO-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H13F3N2O4/c20-19(21,22)18(28)24-17-13-4-2-1-3-11(13)12-6-5-10(9-14(12)17)23-15(25)7-8-16(26)27/h1-9,17H,(H,23,25)(H,24,28)(H,26,27)/b8-7+.
What are the key properties of (E)-4-oxo-4-[[9-[(2,2,2-trifluoroacetyl)amino]-9H-fluoren-2-yl]amino]but-2-enoic acid?
(E)-4-oxo-4-[[9-[(2,2,2-trifluoroacetyl)amino]-9H-fluoren-2-yl]amino]but-2-enoic acid has a molecular weight of 390.32 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[[9-[(2,2,2-trifluoroacetyl)amino]-9H-fluoren-2-yl]amino]but-2-enoic acid is sourced from PubChem (CID 6309691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).