2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]pent-4-enoic acid;hydrochloride

C9H14ClF3N2O3 — CID 119031040

IUPAC2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]pent-4-enoic acid;hydrochloride
SMILESC=CCC(NC(=O)CNCC(F)(F)F)C(=O)O.Cl
InChIInChI=1S/C9H13F3N2O3.ClH/c1-2-3-6(8(16)17)14-7(15)4-13-5-9(10,11)12;/h2,6,13H,1,3-5H2,(H,14,15)(H,16,17);1H
InChIKeyRGRLMJJHMORGJP-UHFFFAOYSA-N
MW290.67 g/mol
LogP0.71
Rot. Bonds7

About 2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]pent-4-enoic acid;hydrochloride

2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]pent-4-enoic acid;hydrochloride (PubChem CID 119031040) has the molecular formula C9H14ClF3N2O3 and a molecular weight of 290.67 g/mol. Its IUPAC name is 2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]pent-4-enoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]pent-4-enoic acid;hydrochloride
PubChem CID119031040
Molecular FormulaC9H14ClF3N2O3
Molecular Weight290.67 g/mol
Exact Mass290.06
IUPAC Name2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]pent-4-enoic acid;hydrochloride
SMILESC=CCC(NC(=O)CNCC(F)(F)F)C(=O)O.Cl
InChIInChI=1S/C9H13F3N2O3.ClH/c1-2-3-6(8(16)17)14-7(15)4-13-5-9(10,11)12;/h2,6,13H,1,3-5H2,(H,14,15)(H,16,17);1H
InChIKeyRGRLMJJHMORGJP-UHFFFAOYSA-N
XLogP0.71
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.67
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-trifluoroacetylamino-3-methyl-4-pentenoic acid
CID 11770121
(2S,3S)-2-[(Trifluoroacetyl)amino]-3-methyl-4-pentenoic acid
CID 101079858
3-Methyl-2-(2,2,2-trifluoroacetamido)pent-4-enoic acid
CID 12839950
2-(Trifluoroacetamido)pent-4-enoic acid
CID 14251811
2-Amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid
CID 19957016
(2S)-2-[(4,4,4-trifluoro-2-methylbutanoyl)amino]pent-4-enoic acid
CID 87462017
(2R)-2-amino-N-prop-2-ynylpent-4-enamide;2,2,2-trifluoroacetic acid
CID 118535928
(2S)-2-amino-3-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid
CID 141577810
2-amino-N-prop-2-ynylpent-4-enamide;2,2,2-trifluoroacetic acid
CID 156143395
(Z)-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoic acid
CID 175104262
(Z)-2-[(2-fluoroacetyl)amino]hex-4-enoic acid
CID 175109757
(Z)-2-[(2,2-difluoroacetyl)amino]hex-4-enoic acid
CID 175110446

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]pent-4-enoic acid;hydrochloride?
The IUPAC name of 2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]pent-4-enoic acid;hydrochloride (CID 119031040) is 2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]pent-4-enoic acid;hydrochloride.
What is the SMILES notation for 2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]pent-4-enoic acid;hydrochloride?
The canonical SMILES for 2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]pent-4-enoic acid;hydrochloride is C=CCC(NC(=O)CNCC(F)(F)F)C(=O)O.Cl.
What is the InChIKey of 2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]pent-4-enoic acid;hydrochloride?
The InChIKey is RGRLMJJHMORGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3.ClH/c1-2-3-6(8(16)17)14-7(15)4-13-5-9(10,11)12;/h2,6,13H,1,3-5H2,(H,14,15)(H,16,17);1H.
What are the key properties of 2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]pent-4-enoic acid;hydrochloride?
2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]pent-4-enoic acid;hydrochloride has a molecular weight of 290.67 g/mol, XLogP of 0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]pent-4-enoic acid;hydrochloride is sourced from PubChem (CID 119031040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).