(E)-4-[[(2R)-butan-2-yl]amino]-4-ethoxy-1,1,1-trifluorobut-3-en-2-one

C10H16F3NO2 — CID 96551762

IUPAC(E)-4-[[(2R)-butan-2-yl]amino]-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
SMILESCCO/C(=C/C(=O)C(F)(F)F)N[C@H](C)CC
InChIInChI=1S/C10H16F3NO2/c1-4-7(3)14-9(16-5-2)6-8(15)10(11,12)13/h6-7,14H,4-5H2,1-3H3/b9-6+/t7-/m1/s1
InChIKeyPMLREVMOWYIPAG-TUOMEMKJSA-N
MW239.24 g/mol
LogP2.38
Rot. Bonds6

About (E)-4-[[(2R)-butan-2-yl]amino]-4-ethoxy-1,1,1-trifluorobut-3-en-2-one

(E)-4-[[(2R)-butan-2-yl]amino]-4-ethoxy-1,1,1-trifluorobut-3-en-2-one (PubChem CID 96551762) has the molecular formula C10H16F3NO2 and a molecular weight of 239.24 g/mol. Its IUPAC name is (E)-4-[[(2R)-butan-2-yl]amino]-4-ethoxy-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[[(2R)-butan-2-yl]amino]-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
PubChem CID96551762
Molecular FormulaC10H16F3NO2
Molecular Weight239.24 g/mol
Exact Mass239.11
IUPAC Name(E)-4-[[(2R)-butan-2-yl]amino]-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
SMILESCCO/C(=C/C(=O)C(F)(F)F)N[C@H](C)CC
InChIInChI=1S/C10H16F3NO2/c1-4-7(3)14-9(16-5-2)6-8(15)10(11,12)13/h6-7,14H,4-5H2,1-3H3/b9-6+/t7-/m1/s1
InChIKeyPMLREVMOWYIPAG-TUOMEMKJSA-N
XLogP2.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one
CID 72745242
(E)-4-ethoxy-1,1,1-trifluoro-4-hydroxybut-3-en-2-one;bis(propan-2-ol);zirconium
CID 21022158
(E)-4-anilino-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 134921259
ethyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]acetate
CID 15930970
(Z)-4-(4-chloroanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 15111758
N-[(2S)-butan-2-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 7039939
N-butan-2-yl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 2748455
(Z)-4-(diethylamino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 124647789
ethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 14778327
N-[[(2R)-butan-2-yl]carbamoyl]-2,2,2-trifluoroacetamide
CID 163138483
N-butan-2-yl-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide
CID 3588417
(Z)-1,1,1-trifluoro-4-methoxyhex-3-en-2-one
CID 15475218

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(2R)-butan-2-yl]amino]-4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of (E)-4-[[(2R)-butan-2-yl]amino]-4-ethoxy-1,1,1-trifluorobut-3-en-2-one (CID 96551762) is (E)-4-[[(2R)-butan-2-yl]amino]-4-ethoxy-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for (E)-4-[[(2R)-butan-2-yl]amino]-4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for (E)-4-[[(2R)-butan-2-yl]amino]-4-ethoxy-1,1,1-trifluorobut-3-en-2-one is CCO/C(=C/C(=O)C(F)(F)F)N[C@H](C)CC.
What is the InChIKey of (E)-4-[[(2R)-butan-2-yl]amino]-4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is PMLREVMOWYIPAG-TUOMEMKJSA-N. The full InChI is InChI=1S/C10H16F3NO2/c1-4-7(3)14-9(16-5-2)6-8(15)10(11,12)13/h6-7,14H,4-5H2,1-3H3/b9-6+/t7-/m1/s1.
What are the key properties of (E)-4-[[(2R)-butan-2-yl]amino]-4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
(E)-4-[[(2R)-butan-2-yl]amino]-4-ethoxy-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 239.24 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(2R)-butan-2-yl]amino]-4-ethoxy-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 96551762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).