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

C10H14F3NO3 — CID 78990291

IUPAC2-[2-methylpent-2-enoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCC=C(C)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C10H14F3NO3/c1-3-4-7(2)9(17)14(5-8(15)16)6-10(11,12)13/h4H,3,5-6H2,1-2H3,(H,15,16)
InChIKeyGNCBZCXTDLPRMN-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.82
Rot. Bonds5

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

2-[2-methylpent-2-enoyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 78990291) has the molecular formula C10H14F3NO3 and a molecular weight of 253.22 g/mol. Its IUPAC name is 2-[2-methylpent-2-enoyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-methylpent-2-enoyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID78990291
Molecular FormulaC10H14F3NO3
Molecular Weight253.22 g/mol
Exact Mass253.09
IUPAC Name2-[2-methylpent-2-enoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCC=C(C)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C10H14F3NO3/c1-3-4-7(2)9(17)14(5-8(15)16)6-10(11,12)13/h4H,3,5-6H2,1-2H3,(H,15,16)
InChIKeyGNCBZCXTDLPRMN-UHFFFAOYSA-N
XLogP1.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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-[2-methylpent-2-enoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[2-methylpent-2-enoyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 78990291) is 2-[2-methylpent-2-enoyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[2-methylpent-2-enoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[2-methylpent-2-enoyl(2,2,2-trifluoroethyl)amino]acetic acid is CCC=C(C)C(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[2-methylpent-2-enoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is GNCBZCXTDLPRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO3/c1-3-4-7(2)9(17)14(5-8(15)16)6-10(11,12)13/h4H,3,5-6H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-methylpent-2-enoyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[2-methylpent-2-enoyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 253.22 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 2-[2-methylpent-2-enoyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 78990291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).