(Z)-4-amino-1,1,1-trifluoro-4-phenylbut-3-en-2-one

C10H8F3NO — CID 5372882

IUPAC(Z)-4-amino-1,1,1-trifluoro-4-phenylbut-3-en-2-one
SMILESN/C(=C\C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C10H8F3NO/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h1-6H,14H2/b8-6-
InChIKeyPRDFATFVFRBFGR-VURMDHGXSA-N
MW215.17 g/mol
LogP2.12
Rot. Bonds2

About (Z)-4-amino-1,1,1-trifluoro-4-phenylbut-3-en-2-one

(Z)-4-amino-1,1,1-trifluoro-4-phenylbut-3-en-2-one (PubChem CID 5372882) has the molecular formula C10H8F3NO and a molecular weight of 215.17 g/mol. Its IUPAC name is (Z)-4-amino-1,1,1-trifluoro-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-amino-1,1,1-trifluoro-4-phenylbut-3-en-2-one
PubChem CID5372882
Molecular FormulaC10H8F3NO
Molecular Weight215.17 g/mol
Exact Mass215.06
IUPAC Name(Z)-4-amino-1,1,1-trifluoro-4-phenylbut-3-en-2-one
SMILESN/C(=C\C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C10H8F3NO/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h1-6H,14H2/b8-6-
InChIKeyPRDFATFVFRBFGR-VURMDHGXSA-N
XLogP2.12
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 52.12
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

(Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one
CID 5366057
iron;tris((Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one)
CID 50930578
(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate
CID 14818454
platinum(2+);bis((Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-ene-1-thiolate)
CID 5376687
(Z)-3-amino-1,3-diphenylprop-2-en-1-one
CID 5376383
2,2,2-trifluoroethyl (Z)-3-amino-3-phenylprop-2-enoate
CID 102048731
(Z)-4-amino-2-oxo-4-phenylbut-3-enamide
CID 164569875
sodium;3-amino-1,3-diphenylprop-2-en-1-one;hydride
CID 173426238
(Z)-3-amino-1-(4-fluorophenyl)-3-phenylprop-2-en-1-one
CID 102206205
1-phenyl-3-(trifluoromethylimino)but-1-en-1-amine
CID 152820885
3-amino-3-phenylprop-2-enethioamide
CID 71410978
methyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate
CID 13165118

Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-1,1,1-trifluoro-4-phenylbut-3-en-2-one?
The IUPAC name of (Z)-4-amino-1,1,1-trifluoro-4-phenylbut-3-en-2-one (CID 5372882) is (Z)-4-amino-1,1,1-trifluoro-4-phenylbut-3-en-2-one.
What is the SMILES notation for (Z)-4-amino-1,1,1-trifluoro-4-phenylbut-3-en-2-one?
The canonical SMILES for (Z)-4-amino-1,1,1-trifluoro-4-phenylbut-3-en-2-one is N/C(=C\C(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of (Z)-4-amino-1,1,1-trifluoro-4-phenylbut-3-en-2-one?
The InChIKey is PRDFATFVFRBFGR-VURMDHGXSA-N. The full InChI is InChI=1S/C10H8F3NO/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h1-6H,14H2/b8-6-.
What are the key properties of (Z)-4-amino-1,1,1-trifluoro-4-phenylbut-3-en-2-one?
(Z)-4-amino-1,1,1-trifluoro-4-phenylbut-3-en-2-one has a molecular weight of 215.17 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-1,1,1-trifluoro-4-phenylbut-3-en-2-one is sourced from PubChem (CID 5372882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).