2-[(2,2,2-trifluoroacetyl)amino]but-3-enoic acid

C6H6F3NO3 — CID 10352669

IUPAC2-[(2,2,2-trifluoroacetyl)amino]but-3-enoic acid
SMILESC=CC(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H6F3NO3/c1-2-3(4(11)12)10-5(13)6(7,8)9/h2-3H,1H2,(H,10,13)(H,11,12)
InChIKeyQNKJLISBSSVMAE-UHFFFAOYSA-N
MW197.11 g/mol
LogP0.30
Rot. Bonds3

About 2-[(2,2,2-trifluoroacetyl)amino]but-3-enoic acid

2-[(2,2,2-trifluoroacetyl)amino]but-3-enoic acid (PubChem CID 10352669) has the molecular formula C6H6F3NO3 and a molecular weight of 197.11 g/mol. Its IUPAC name is 2-[(2,2,2-trifluoroacetyl)amino]but-3-enoic acid.

Molecular Properties

Compound Name2-[(2,2,2-trifluoroacetyl)amino]but-3-enoic acid
PubChem CID10352669
Molecular FormulaC6H6F3NO3
Molecular Weight197.11 g/mol
Exact Mass197.03
IUPAC Name2-[(2,2,2-trifluoroacetyl)amino]but-3-enoic acid
SMILESC=CC(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H6F3NO3/c1-2-3(4(11)12)10-5(13)6(7,8)9/h2-3H,1H2,(H,10,13)(H,11,12)
InChIKeyQNKJLISBSSVMAE-UHFFFAOYSA-N
XLogP0.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.11
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid
CID 102004130
2-(1-carboxyprop-2-enylamino)but-3-enoic acid
CID 66821518
2-(methoxycarbonylamino)but-3-enoic acid
CID 14135910
disodium bis(N-(1-carboxyprop-2-enyl)carbamodithioate)
CID 173420404
2,2,2-trifluoro-N-(1-iodoethyl)acetamide
CID 22138228
(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 79006992
2-(trifluoromethyl)but-3-enoic acid
CID 87955946
2,2,2-trifluoro-N-[1-[1-[(2,2,2-trifluoroacetyl)amino]ethylamino]ethyl]acetamide
CID 22561436
(2S)-4-[[(3S)-3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 11271129
2,2,2-trifluoro-N-(1-sulfanylethyl)acetamide
CID 141004071
N-[(2R)-3,3-dimethylbutan-2-yl]-2,2,2-trifluoroacetamide
CID 15742934
4-(hydroxyamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 23227676

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2,2-trifluoroacetyl)amino]but-3-enoic acid?
The IUPAC name of 2-[(2,2,2-trifluoroacetyl)amino]but-3-enoic acid (CID 10352669) is 2-[(2,2,2-trifluoroacetyl)amino]but-3-enoic acid.
What is the SMILES notation for 2-[(2,2,2-trifluoroacetyl)amino]but-3-enoic acid?
The canonical SMILES for 2-[(2,2,2-trifluoroacetyl)amino]but-3-enoic acid is C=CC(NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[(2,2,2-trifluoroacetyl)amino]but-3-enoic acid?
The InChIKey is QNKJLISBSSVMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3NO3/c1-2-3(4(11)12)10-5(13)6(7,8)9/h2-3H,1H2,(H,10,13)(H,11,12).
What are the key properties of 2-[(2,2,2-trifluoroacetyl)amino]but-3-enoic acid?
2-[(2,2,2-trifluoroacetyl)amino]but-3-enoic acid has a molecular weight of 197.11 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2,2-trifluoroacetyl)amino]but-3-enoic acid is sourced from PubChem (CID 10352669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).