(E)-1,1,1-trifluoro-4-[[(1S)-1-phenylethyl]amino]but-3-en-2-one

C12H12F3NO — CID 51387354

IUPAC(E)-1,1,1-trifluoro-4-[[(1S)-1-phenylethyl]amino]but-3-en-2-one
SMILESC[C@H](N/C=C/C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H12F3NO/c1-9(10-5-3-2-4-6-10)16-8-7-11(17)12(13,14)15/h2-9,16H,1H3/b8-7+/t9-/m0/s1
InChIKeyFVGVHYUYESBBLJ-FLOXNTQESA-N
MW243.23 g/mol
LogP2.98
Rot. Bonds4

About (E)-1,1,1-trifluoro-4-[[(1S)-1-phenylethyl]amino]but-3-en-2-one

(E)-1,1,1-trifluoro-4-[[(1S)-1-phenylethyl]amino]but-3-en-2-one (PubChem CID 51387354) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-[[(1S)-1-phenylethyl]amino]but-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-[[(1S)-1-phenylethyl]amino]but-3-en-2-one
PubChem CID51387354
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name(E)-1,1,1-trifluoro-4-[[(1S)-1-phenylethyl]amino]but-3-en-2-one
SMILESC[C@H](N/C=C/C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H12F3NO/c1-9(10-5-3-2-4-6-10)16-8-7-11(17)12(13,14)15/h2-9,16H,1H3/b8-7+/t9-/m0/s1
InChIKeyFVGVHYUYESBBLJ-FLOXNTQESA-N
XLogP2.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1,1,1-trifluoro-4-(1-phenylethylamino)pent-3-en-2-one
CID 6219497
(E)-3-[1-(4-fluorophenyl)ethylamino]prop-2-enoic acid
CID 103244297
3-methyl-N-[3-[[3-methyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]butanoyl]amino]phenyl]-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]butanamide
CID 4510495
N,3-diphenyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide
CID 6134355
(E)-3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]prop-2-enoic acid
CID 103257209
(Z)-4-(benzylamino)-1,1,1-trifluorobut-3-en-2-one
CID 14691051
(E)-4,4,4-trifluoro-N-[(1R)-1-phenylethyl]-3-[[(1R)-1-phenylethyl]amino]but-2-enamide
CID 44889670
(Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide
CID 98573401
(2S)-2-bromo-2-fluoro-N-[(1S)-1-phenylethyl]acetamide
CID 102438860
dimethyl 2-[3-(1-phenylethylamino)prop-2-enylidene]propanedioate
CID 2909201
2,2,3,3,3-pentafluoro-N-(1-phenylethyl)propanamide
CID 4153379
2,2,3,3,3-pentafluoro-N-[(1S)-1-phenylethyl]propanamide
CID 14877204

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-4-[[(1S)-1-phenylethyl]amino]but-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-4-[[(1S)-1-phenylethyl]amino]but-3-en-2-one (CID 51387354) is (E)-1,1,1-trifluoro-4-[[(1S)-1-phenylethyl]amino]but-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-4-[[(1S)-1-phenylethyl]amino]but-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-4-[[(1S)-1-phenylethyl]amino]but-3-en-2-one is C[C@H](N/C=C/C(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of (E)-1,1,1-trifluoro-4-[[(1S)-1-phenylethyl]amino]but-3-en-2-one?
The InChIKey is FVGVHYUYESBBLJ-FLOXNTQESA-N. The full InChI is InChI=1S/C12H12F3NO/c1-9(10-5-3-2-4-6-10)16-8-7-11(17)12(13,14)15/h2-9,16H,1H3/b8-7+/t9-/m0/s1.
What are the key properties of (E)-1,1,1-trifluoro-4-[[(1S)-1-phenylethyl]amino]but-3-en-2-one?
(E)-1,1,1-trifluoro-4-[[(1S)-1-phenylethyl]amino]but-3-en-2-one has a molecular weight of 243.23 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-4-[[(1S)-1-phenylethyl]amino]but-3-en-2-one is sourced from PubChem (CID 51387354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).