(E)-4-[1-(2,6-difluorophenyl)ethylamino]-4-oxobut-2-enoic acid

C12H11F2NO3 — CID 54867088

IUPAC(E)-4-[1-(2,6-difluorophenyl)ethylamino]-4-oxobut-2-enoic acid
SMILESCC(NC(=O)/C=C/C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C12H11F2NO3/c1-7(15-10(16)5-6-11(17)18)12-8(13)3-2-4-9(12)14/h2-7H,1H3,(H,15,16)(H,17,18)/b6-5+
InChIKeyXSAWOHAPZWSGTP-AATRIKPKSA-N
MW255.22 g/mol
LogP1.78
Rot. Bonds4

About (E)-4-[1-(2,6-difluorophenyl)ethylamino]-4-oxobut-2-enoic acid

(E)-4-[1-(2,6-difluorophenyl)ethylamino]-4-oxobut-2-enoic acid (PubChem CID 54867088) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is (E)-4-[1-(2,6-difluorophenyl)ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[1-(2,6-difluorophenyl)ethylamino]-4-oxobut-2-enoic acid
PubChem CID54867088
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Name(E)-4-[1-(2,6-difluorophenyl)ethylamino]-4-oxobut-2-enoic acid
SMILESCC(NC(=O)/C=C/C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C12H11F2NO3/c1-7(15-10(16)5-6-11(17)18)12-8(13)3-2-4-9(12)14/h2-7H,1H3,(H,15,16)(H,17,18)/b6-5+
InChIKeyXSAWOHAPZWSGTP-AATRIKPKSA-N
XLogP1.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[1-(2,6-difluorophenyl)ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[1-(2,6-difluorophenyl)ethylamino]-4-oxobut-2-enoic acid (CID 54867088) is (E)-4-[1-(2,6-difluorophenyl)ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[1-(2,6-difluorophenyl)ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[1-(2,6-difluorophenyl)ethylamino]-4-oxobut-2-enoic acid is CC(NC(=O)/C=C/C(=O)O)c1c(F)cccc1F.
What is the InChIKey of (E)-4-[1-(2,6-difluorophenyl)ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is XSAWOHAPZWSGTP-AATRIKPKSA-N. The full InChI is InChI=1S/C12H11F2NO3/c1-7(15-10(16)5-6-11(17)18)12-8(13)3-2-4-9(12)14/h2-7H,1H3,(H,15,16)(H,17,18)/b6-5+.
What are the key properties of (E)-4-[1-(2,6-difluorophenyl)ethylamino]-4-oxobut-2-enoic acid?
(E)-4-[1-(2,6-difluorophenyl)ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 255.22 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-(2,6-difluorophenyl)ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54867088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).