2,3-dimethyl-4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobut-2-enoic acid

C10H14F3NO3 — CID 77073216

IUPAC2,3-dimethyl-4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(C)CCC(F)(F)F
InChIInChI=1S/C10H14F3NO3/c1-6(7(2)9(16)17)8(15)14(3)5-4-10(11,12)13/h4-5H2,1-3H3,(H,16,17)
InChIKeyMRXUDBPVDJPZOF-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.82
Rot. Bonds4

About 2,3-dimethyl-4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobut-2-enoic acid

2,3-dimethyl-4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobut-2-enoic acid (PubChem CID 77073216) has the molecular formula C10H14F3NO3 and a molecular weight of 253.22 g/mol. Its IUPAC name is 2,3-dimethyl-4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobut-2-enoic acid
PubChem CID77073216
Molecular FormulaC10H14F3NO3
Molecular Weight253.22 g/mol
Exact Mass253.09
IUPAC Name2,3-dimethyl-4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(C)CCC(F)(F)F
InChIInChI=1S/C10H14F3NO3/c1-6(7(2)9(16)17)8(15)14(3)5-4-10(11,12)13/h4-5H2,1-3H3,(H,16,17)
InChIKeyMRXUDBPVDJPZOF-UHFFFAOYSA-N
XLogP1.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
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 2,3-dimethyl-4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobut-2-enoic acid (CID 77073216) is 2,3-dimethyl-4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)N(C)CCC(F)(F)F.
What is the InChIKey of 2,3-dimethyl-4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is MRXUDBPVDJPZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO3/c1-6(7(2)9(16)17)8(15)14(3)5-4-10(11,12)13/h4-5H2,1-3H3,(H,16,17).
What are the key properties of 2,3-dimethyl-4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 253.22 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 77073216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).