(E)-1,1,1-trifluoro-4-(1-phenylethylamino)pent-3-en-2-one

C13H14F3NO — CID 6219497

IUPAC(E)-1,1,1-trifluoro-4-(1-phenylethylamino)pent-3-en-2-one
SMILESC/C(=C\C(=O)C(F)(F)F)NC(C)c1ccccc1
InChIInChI=1S/C13H14F3NO/c1-9(8-12(18)13(14,15)16)17-10(2)11-6-4-3-5-7-11/h3-8,10,17H,1-2H3/b9-8+
InChIKeyOUOWCFZLVJYNHV-CMDGGOBGSA-N
MW257.25 g/mol
LogP3.37
Rot. Bonds4

About (E)-1,1,1-trifluoro-4-(1-phenylethylamino)pent-3-en-2-one

(E)-1,1,1-trifluoro-4-(1-phenylethylamino)pent-3-en-2-one (PubChem CID 6219497) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-(1-phenylethylamino)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-(1-phenylethylamino)pent-3-en-2-one
PubChem CID6219497
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name(E)-1,1,1-trifluoro-4-(1-phenylethylamino)pent-3-en-2-one
SMILESC/C(=C\C(=O)C(F)(F)F)NC(C)c1ccccc1
InChIInChI=1S/C13H14F3NO/c1-9(8-12(18)13(14,15)16)17-10(2)11-6-4-3-5-7-11/h3-8,10,17H,1-2H3/b9-8+
InChIKeyOUOWCFZLVJYNHV-CMDGGOBGSA-N
XLogP3.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 53.37
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

methyl (Z)-3-[[(1S)-1-phenylethyl]amino]but-2-enoate
CID 11009469
(Z)-1-phenyl-3-[[(1R)-1-phenylethyl]amino]but-2-en-1-one
CID 10934378
(E)-4,4,4-trifluoro-N-[(1R)-1-phenylethyl]-3-[[(1R)-1-phenylethyl]amino]but-2-enamide
CID 44889670
(E)-1,1,1-trifluoro-4-[[(1S)-1-phenylethyl]amino]but-3-en-2-one
CID 51387354
ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 15947944
(E)-1-(4-methylphenyl)-3-[[(1R)-1-phenylethyl]amino]but-2-en-1-one
CID 897823
(E)-1-(4-chlorophenyl)-3-(1-phenylethylamino)but-2-en-1-one
CID 6240831
prop-2-enyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 10999315
2,2,3,3,3-pentafluoro-N-[(1S)-1-phenylethyl]propanamide
CID 14877204
2,2,3,3,3-pentafluoro-N-(1-phenylethyl)propanamide
CID 4153379
(2R)-4,4,4-trifluoro-2-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 10967206
(Z)-3-methyl-4-oxo-4-(1-phenylethylamino)but-2-enoic acid
CID 56726263

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-4-(1-phenylethylamino)pent-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-4-(1-phenylethylamino)pent-3-en-2-one (CID 6219497) is (E)-1,1,1-trifluoro-4-(1-phenylethylamino)pent-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-4-(1-phenylethylamino)pent-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-4-(1-phenylethylamino)pent-3-en-2-one is C/C(=C\C(=O)C(F)(F)F)NC(C)c1ccccc1.
What is the InChIKey of (E)-1,1,1-trifluoro-4-(1-phenylethylamino)pent-3-en-2-one?
The InChIKey is OUOWCFZLVJYNHV-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H14F3NO/c1-9(8-12(18)13(14,15)16)17-10(2)11-6-4-3-5-7-11/h3-8,10,17H,1-2H3/b9-8+.
What are the key properties of (E)-1,1,1-trifluoro-4-(1-phenylethylamino)pent-3-en-2-one?
(E)-1,1,1-trifluoro-4-(1-phenylethylamino)pent-3-en-2-one has a molecular weight of 257.25 g/mol, XLogP of 3.37, 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-(1-phenylethylamino)pent-3-en-2-one is sourced from PubChem (CID 6219497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).