2-methylidene-4-(2,2,2-trifluoroethylamino)butanamide

C7H11F3N2O — CID 170589194

IUPAC2-methylidene-4-(2,2,2-trifluoroethylamino)butanamide
SMILESC=C(CCNCC(F)(F)F)C(N)=O
InChIInChI=1S/C7H11F3N2O/c1-5(6(11)13)2-3-12-4-7(8,9)10/h12H,1-4H2,(H2,11,13)
InChIKeyOZFMMPRGTOEYPR-UHFFFAOYSA-N
MW196.17 g/mol
LogP0.57
Rot. Bonds5

About 2-methylidene-4-(2,2,2-trifluoroethylamino)butanamide

2-methylidene-4-(2,2,2-trifluoroethylamino)butanamide (PubChem CID 170589194) has the molecular formula C7H11F3N2O and a molecular weight of 196.17 g/mol. Its IUPAC name is 2-methylidene-4-(2,2,2-trifluoroethylamino)butanamide.

Molecular Properties

Compound Name2-methylidene-4-(2,2,2-trifluoroethylamino)butanamide
PubChem CID170589194
Molecular FormulaC7H11F3N2O
Molecular Weight196.17 g/mol
Exact Mass196.08
IUPAC Name2-methylidene-4-(2,2,2-trifluoroethylamino)butanamide
SMILESC=C(CCNCC(F)(F)F)C(N)=O
InChIInChI=1S/C7H11F3N2O/c1-5(6(11)13)2-3-12-4-7(8,9)10/h12H,1-4H2,(H2,11,13)
InChIKeyOZFMMPRGTOEYPR-UHFFFAOYSA-N
XLogP0.57
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-(2,2,2-trifluoroethylamino)butanamide?
The IUPAC name of 2-methylidene-4-(2,2,2-trifluoroethylamino)butanamide (CID 170589194) is 2-methylidene-4-(2,2,2-trifluoroethylamino)butanamide.
What is the SMILES notation for 2-methylidene-4-(2,2,2-trifluoroethylamino)butanamide?
The canonical SMILES for 2-methylidene-4-(2,2,2-trifluoroethylamino)butanamide is C=C(CCNCC(F)(F)F)C(N)=O.
What is the InChIKey of 2-methylidene-4-(2,2,2-trifluoroethylamino)butanamide?
The InChIKey is OZFMMPRGTOEYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O/c1-5(6(11)13)2-3-12-4-7(8,9)10/h12H,1-4H2,(H2,11,13).
What are the key properties of 2-methylidene-4-(2,2,2-trifluoroethylamino)butanamide?
2-methylidene-4-(2,2,2-trifluoroethylamino)butanamide has a molecular weight of 196.17 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-(2,2,2-trifluoroethylamino)butanamide is sourced from PubChem (CID 170589194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).