2-[pent-4-enoyl(2,2,2-trifluoroethyl)amino]acetic acid

C9H12F3NO3 — CID 79260507

IUPAC2-[pent-4-enoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESC=CCCC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-2-3-4-7(14)13(5-8(15)16)6-9(10,11)12/h2H,1,3-6H2,(H,15,16)
InChIKeyQLRUTWKIHMSMFQ-UHFFFAOYSA-N
MW239.19 g/mol
LogP1.43
Rot. Bonds6

About 2-[pent-4-enoyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[pent-4-enoyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79260507) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is 2-[pent-4-enoyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[pent-4-enoyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79260507
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name2-[pent-4-enoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESC=CCCC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-2-3-4-7(14)13(5-8(15)16)6-9(10,11)12/h2H,1,3-6H2,(H,15,16)
InChIKeyQLRUTWKIHMSMFQ-UHFFFAOYSA-N
XLogP1.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(dimethylamino)ethyl-pent-4-enoylamino]acetic acid
CID 103802876
2-[3-acetamidopropanoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258622
2-[(2-methoxyacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79261024
2-[[2-[acetyl(methyl)amino]acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258213
2-[(2-propoxyacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 107938155
2-[(3,5-dimethoxyphenyl)methyl-pent-4-enoylamino]acetic acid
CID 119197558
2-[[2-(4-methylphenyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257969
2-[butanoyl(prop-2-enyl)amino]acetic acid
CID 79257484
2-[2,2,2-trifluoroethyl(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid
CID 79266783
2-[[2-(furan-2-carbonylamino)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79264824
2-[bis(2-methoxyethyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263711
N,N-dimethylpent-4-enamide
CID 13308678

Frequently Asked Questions

What is the IUPAC name of 2-[pent-4-enoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[pent-4-enoyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79260507) is 2-[pent-4-enoyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[pent-4-enoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[pent-4-enoyl(2,2,2-trifluoroethyl)amino]acetic acid is C=CCCC(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[pent-4-enoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is QLRUTWKIHMSMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-2-3-4-7(14)13(5-8(15)16)6-9(10,11)12/h2H,1,3-6H2,(H,15,16).
What are the key properties of 2-[pent-4-enoyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[pent-4-enoyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 239.19 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[pent-4-enoyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79260507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).