(E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide

C10H13F3N2O — CID 155620849

IUPAC(E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
SMILES[C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/C(F)(F)F
InChIInChI=1S/C10H13F3N2O/c1-4-15(8(2)7-14-3)9(16)5-6-10(11,12)13/h5-6,8H,4,7H2,1-2H3/b6-5+/t8-/m1/s1
InChIKeyTZEGAWWNYJEFHC-HQZHTGGTSA-N
MW234.22 g/mol
LogP2.26
Rot. Bonds4

About (E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide

(E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide (PubChem CID 155620849) has the molecular formula C10H13F3N2O and a molecular weight of 234.22 g/mol. Its IUPAC name is (E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
PubChem CID155620849
Molecular FormulaC10H13F3N2O
Molecular Weight234.22 g/mol
Exact Mass234.10
IUPAC Name(E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
SMILES[C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/C(F)(F)F
InChIInChI=1S/C10H13F3N2O/c1-4-15(8(2)7-14-3)9(16)5-6-10(11,12)13/h5-6,8H,4,7H2,1-2H3/b6-5+/t8-/m1/s1
InChIKeyTZEGAWWNYJEFHC-HQZHTGGTSA-N
XLogP2.26
TPSA24.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide?
The IUPAC name of (E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide (CID 155620849) is (E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide.
What is the SMILES notation for (E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide?
The canonical SMILES for (E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide is [C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/C(F)(F)F.
What is the InChIKey of (E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide?
The InChIKey is TZEGAWWNYJEFHC-HQZHTGGTSA-N. The full InChI is InChI=1S/C10H13F3N2O/c1-4-15(8(2)7-14-3)9(16)5-6-10(11,12)13/h5-6,8H,4,7H2,1-2H3/b6-5+/t8-/m1/s1.
What are the key properties of (E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide?
(E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide has a molecular weight of 234.22 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide is sourced from PubChem (CID 155620849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).