2-[3-methylbut-2-enoyl(2,2,2-trifluoroethyl)amino]acetic acid

C9H12F3NO3 — CID 78990577

IUPAC2-[3-methylbut-2-enoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)=CC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-6(2)3-7(14)13(4-8(15)16)5-9(10,11)12/h3H,4-5H2,1-2H3,(H,15,16)
InChIKeyVWPAXCZNKUZRKK-UHFFFAOYSA-N
MW239.19 g/mol
LogP1.43
Rot. Bonds4

About 2-[3-methylbut-2-enoyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[3-methylbut-2-enoyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 78990577) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is 2-[3-methylbut-2-enoyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-methylbut-2-enoyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID78990577
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name2-[3-methylbut-2-enoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)=CC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-6(2)3-7(14)13(4-8(15)16)5-9(10,11)12/h3H,4-5H2,1-2H3,(H,15,16)
InChIKeyVWPAXCZNKUZRKK-UHFFFAOYSA-N
XLogP1.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.43
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-methylbut-2-enoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[3-methylbut-2-enoyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 78990577) is 2-[3-methylbut-2-enoyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[3-methylbut-2-enoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[3-methylbut-2-enoyl(2,2,2-trifluoroethyl)amino]acetic acid is CC(C)=CC(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[3-methylbut-2-enoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is VWPAXCZNKUZRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-6(2)3-7(14)13(4-8(15)16)5-9(10,11)12/h3H,4-5H2,1-2H3,(H,15,16).
What are the key properties of 2-[3-methylbut-2-enoyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[3-methylbut-2-enoyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 239.19 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methylbut-2-enoyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 78990577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).