(2S)-2-[[(E)-4,5,5-trifluoropent-2-enyl]amino]butanamide

C9H15F3N2O — CID 143150912

IUPAC(2S)-2-[[(E)-4,5,5-trifluoropent-2-enyl]amino]butanamide
SMILESCC[C@H](NC/C=C/C(F)C(F)F)C(N)=O
InChIInChI=1S/C9H15F3N2O/c1-2-7(9(13)15)14-5-3-4-6(10)8(11)12/h3-4,6-8,14H,2,5H2,1H3,(H2,13,15)/b4-3+/t6?,7-/m0/s1
InChIKeyOYPBXLQVXQHQIG-SEDYBDSGSA-N
MW224.23 g/mol
LogP1.00
Rot. Bonds7

About (2S)-2-[[(E)-4,5,5-trifluoropent-2-enyl]amino]butanamide

(2S)-2-[[(E)-4,5,5-trifluoropent-2-enyl]amino]butanamide (PubChem CID 143150912) has the molecular formula C9H15F3N2O and a molecular weight of 224.23 g/mol. Its IUPAC name is (2S)-2-[[(E)-4,5,5-trifluoropent-2-enyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-2-[[(E)-4,5,5-trifluoropent-2-enyl]amino]butanamide
PubChem CID143150912
Molecular FormulaC9H15F3N2O
Molecular Weight224.23 g/mol
Exact Mass224.11
IUPAC Name(2S)-2-[[(E)-4,5,5-trifluoropent-2-enyl]amino]butanamide
SMILESCC[C@H](NC/C=C/C(F)C(F)F)C(N)=O
InChIInChI=1S/C9H15F3N2O/c1-2-7(9(13)15)14-5-3-4-6(10)8(11)12/h3-4,6-8,14H,2,5H2,1H3,(H2,13,15)/b4-3+/t6?,7-/m0/s1
InChIKeyOYPBXLQVXQHQIG-SEDYBDSGSA-N
XLogP1.00
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 51.00
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-[[(E)-4,5,5-trifluoropent-2-enyl]amino]butanamide?
The IUPAC name of (2S)-2-[[(E)-4,5,5-trifluoropent-2-enyl]amino]butanamide (CID 143150912) is (2S)-2-[[(E)-4,5,5-trifluoropent-2-enyl]amino]butanamide.
What is the SMILES notation for (2S)-2-[[(E)-4,5,5-trifluoropent-2-enyl]amino]butanamide?
The canonical SMILES for (2S)-2-[[(E)-4,5,5-trifluoropent-2-enyl]amino]butanamide is CC[C@H](NC/C=C/C(F)C(F)F)C(N)=O.
What is the InChIKey of (2S)-2-[[(E)-4,5,5-trifluoropent-2-enyl]amino]butanamide?
The InChIKey is OYPBXLQVXQHQIG-SEDYBDSGSA-N. The full InChI is InChI=1S/C9H15F3N2O/c1-2-7(9(13)15)14-5-3-4-6(10)8(11)12/h3-4,6-8,14H,2,5H2,1H3,(H2,13,15)/b4-3+/t6?,7-/m0/s1.
What are the key properties of (2S)-2-[[(E)-4,5,5-trifluoropent-2-enyl]amino]butanamide?
(2S)-2-[[(E)-4,5,5-trifluoropent-2-enyl]amino]butanamide has a molecular weight of 224.23 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-4,5,5-trifluoropent-2-enyl]amino]butanamide is sourced from PubChem (CID 143150912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).