2-[acetyl-[(E)-2-(trifluoromethyl)but-2-enoyl]amino]acetic acid

C9H10F3NO4 — CID 143532661

IUPAC2-[acetyl-[(E)-2-(trifluoromethyl)but-2-enoyl]amino]acetic acid
SMILESC/C=C(\C(=O)N(CC(=O)O)C(C)=O)C(F)(F)F
InChIInChI=1S/C9H10F3NO4/c1-3-6(9(10,11)12)8(17)13(5(2)14)4-7(15)16/h3H,4H2,1-2H3,(H,15,16)/b6-3+
InChIKeyADAHNTMQLQFJNB-ZZXKWVIFSA-N
MW253.18 g/mol
LogP0.95
Rot. Bonds3

About 2-[acetyl-[(E)-2-(trifluoromethyl)but-2-enoyl]amino]acetic acid

2-[acetyl-[(E)-2-(trifluoromethyl)but-2-enoyl]amino]acetic acid (PubChem CID 143532661) has the molecular formula C9H10F3NO4 and a molecular weight of 253.18 g/mol. Its IUPAC name is 2-[acetyl-[(E)-2-(trifluoromethyl)but-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[acetyl-[(E)-2-(trifluoromethyl)but-2-enoyl]amino]acetic acid
PubChem CID143532661
Molecular FormulaC9H10F3NO4
Molecular Weight253.18 g/mol
Exact Mass253.06
IUPAC Name2-[acetyl-[(E)-2-(trifluoromethyl)but-2-enoyl]amino]acetic acid
SMILESC/C=C(\C(=O)N(CC(=O)O)C(C)=O)C(F)(F)F
InChIInChI=1S/C9H10F3NO4/c1-3-6(9(10,11)12)8(17)13(5(2)14)4-7(15)16/h3H,4H2,1-2H3,(H,15,16)/b6-3+
InChIKeyADAHNTMQLQFJNB-ZZXKWVIFSA-N
XLogP0.95
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 50.95
H-Bond Donors ≤ 51
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 2-[acetyl-[(E)-2-(trifluoromethyl)but-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[acetyl-[(E)-2-(trifluoromethyl)but-2-enoyl]amino]acetic acid (CID 143532661) is 2-[acetyl-[(E)-2-(trifluoromethyl)but-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[acetyl-[(E)-2-(trifluoromethyl)but-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[acetyl-[(E)-2-(trifluoromethyl)but-2-enoyl]amino]acetic acid is C/C=C(\C(=O)N(CC(=O)O)C(C)=O)C(F)(F)F.
What is the InChIKey of 2-[acetyl-[(E)-2-(trifluoromethyl)but-2-enoyl]amino]acetic acid?
The InChIKey is ADAHNTMQLQFJNB-ZZXKWVIFSA-N. The full InChI is InChI=1S/C9H10F3NO4/c1-3-6(9(10,11)12)8(17)13(5(2)14)4-7(15)16/h3H,4H2,1-2H3,(H,15,16)/b6-3+.
What are the key properties of 2-[acetyl-[(E)-2-(trifluoromethyl)but-2-enoyl]amino]acetic acid?
2-[acetyl-[(E)-2-(trifluoromethyl)but-2-enoyl]amino]acetic acid has a molecular weight of 253.18 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[(E)-2-(trifluoromethyl)but-2-enoyl]amino]acetic acid is sourced from PubChem (CID 143532661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).