(2S)-2-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid

C8H10F3NO3 — CID 12039144

IUPAC(2S)-2-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid
SMILESC=CCC[C@H](NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H10F3NO3/c1-2-3-4-5(6(13)14)12-7(15)8(9,10)11/h2,5H,1,3-4H2,(H,12,15)(H,13,14)/t5-/m0/s1
InChIKeyWNPNBXFCTYLZDB-YFKPBYRVSA-N
MW225.17 g/mol
LogP1.08
Rot. Bonds5

About (2S)-2-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid

(2S)-2-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid (PubChem CID 12039144) has the molecular formula C8H10F3NO3 and a molecular weight of 225.17 g/mol. Its IUPAC name is (2S)-2-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid
PubChem CID12039144
Molecular FormulaC8H10F3NO3
Molecular Weight225.17 g/mol
Exact Mass225.06
IUPAC Name(2S)-2-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid
SMILESC=CCC[C@H](NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H10F3NO3/c1-2-3-4-5(6(13)14)12-7(15)8(9,10)11/h2,5H,1,3-4H2,(H,12,15)(H,13,14)/t5-/m0/s1
InChIKeyWNPNBXFCTYLZDB-YFKPBYRVSA-N
XLogP1.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid?
The IUPAC name of (2S)-2-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid (CID 12039144) is (2S)-2-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid.
What is the SMILES notation for (2S)-2-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid?
The canonical SMILES for (2S)-2-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid is C=CCC[C@H](NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid?
The InChIKey is WNPNBXFCTYLZDB-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H10F3NO3/c1-2-3-4-5(6(13)14)12-7(15)8(9,10)11/h2,5H,1,3-4H2,(H,12,15)(H,13,14)/t5-/m0/s1.
What are the key properties of (2S)-2-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid?
(2S)-2-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid has a molecular weight of 225.17 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,2,2-trifluoroacetyl)amino]hex-5-enoic acid is sourced from PubChem (CID 12039144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).