(E)-4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid

C11H14F3NO3 — CID 54874608

IUPAC(E)-4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid
SMILESCC(C1CC1)N(CC(F)(F)F)C(=O)/C=C/C(=O)O
InChIInChI=1S/C11H14F3NO3/c1-7(8-2-3-8)15(6-11(12,13)14)9(16)4-5-10(17)18/h4-5,7-8H,2-3,6H2,1H3,(H,17,18)/b5-4+
InChIKeyURSBZRIPFIIFLH-SNAWJCMRSA-N
MW265.23 g/mol
LogP1.82
Rot. Bonds5

About (E)-4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid

(E)-4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid (PubChem CID 54874608) has the molecular formula C11H14F3NO3 and a molecular weight of 265.23 g/mol. Its IUPAC name is (E)-4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid
PubChem CID54874608
Molecular FormulaC11H14F3NO3
Molecular Weight265.23 g/mol
Exact Mass265.09
IUPAC Name(E)-4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid
SMILESCC(C1CC1)N(CC(F)(F)F)C(=O)/C=C/C(=O)O
InChIInChI=1S/C11H14F3NO3/c1-7(8-2-3-8)15(6-11(12,13)14)9(16)4-5-10(17)18/h4-5,7-8H,2-3,6H2,1H3,(H,17,18)/b5-4+
InChIKeyURSBZRIPFIIFLH-SNAWJCMRSA-N
XLogP1.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.82
H-Bond Donors ≤ 51
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-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid (CID 54874608) is (E)-4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid is CC(C1CC1)N(CC(F)(F)F)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is URSBZRIPFIIFLH-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H14F3NO3/c1-7(8-2-3-8)15(6-11(12,13)14)9(16)4-5-10(17)18/h4-5,7-8H,2-3,6H2,1H3,(H,17,18)/b5-4+.
What are the key properties of (E)-4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid?
(E)-4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 265.23 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54874608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).