(Z)-3-amino-4-(2,4,5-trifluorophenyl)but-3-en-2-one

C10H8F3NO — CID 169189267

IUPAC(Z)-3-amino-4-(2,4,5-trifluorophenyl)but-3-en-2-one
SMILESCC(=O)/C(N)=C/c1cc(F)c(F)cc1F
InChIInChI=1S/C10H8F3NO/c1-5(15)10(14)3-6-2-8(12)9(13)4-7(6)11/h2-4H,14H2,1H3/b10-3-
InChIKeyLVOUJNJDQHDDTE-KMKOMSMNSA-N
MW215.17 g/mol
LogP1.99
Rot. Bonds2

About (Z)-3-amino-4-(2,4,5-trifluorophenyl)but-3-en-2-one

(Z)-3-amino-4-(2,4,5-trifluorophenyl)but-3-en-2-one (PubChem CID 169189267) has the molecular formula C10H8F3NO and a molecular weight of 215.17 g/mol. Its IUPAC name is (Z)-3-amino-4-(2,4,5-trifluorophenyl)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-amino-4-(2,4,5-trifluorophenyl)but-3-en-2-one
PubChem CID169189267
Molecular FormulaC10H8F3NO
Molecular Weight215.17 g/mol
Exact Mass215.06
IUPAC Name(Z)-3-amino-4-(2,4,5-trifluorophenyl)but-3-en-2-one
SMILESCC(=O)/C(N)=C/c1cc(F)c(F)cc1F
InChIInChI=1S/C10H8F3NO/c1-5(15)10(14)3-6-2-8(12)9(13)4-7(6)11/h2-4H,14H2,1H3/b10-3-
InChIKeyLVOUJNJDQHDDTE-KMKOMSMNSA-N
XLogP1.99
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 ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-4-(2,4,5-trifluorophenyl)but-3-en-2-one?
The IUPAC name of (Z)-3-amino-4-(2,4,5-trifluorophenyl)but-3-en-2-one (CID 169189267) is (Z)-3-amino-4-(2,4,5-trifluorophenyl)but-3-en-2-one.
What is the SMILES notation for (Z)-3-amino-4-(2,4,5-trifluorophenyl)but-3-en-2-one?
The canonical SMILES for (Z)-3-amino-4-(2,4,5-trifluorophenyl)but-3-en-2-one is CC(=O)/C(N)=C/c1cc(F)c(F)cc1F.
What is the InChIKey of (Z)-3-amino-4-(2,4,5-trifluorophenyl)but-3-en-2-one?
The InChIKey is LVOUJNJDQHDDTE-KMKOMSMNSA-N. The full InChI is InChI=1S/C10H8F3NO/c1-5(15)10(14)3-6-2-8(12)9(13)4-7(6)11/h2-4H,14H2,1H3/b10-3-.
What are the key properties of (Z)-3-amino-4-(2,4,5-trifluorophenyl)but-3-en-2-one?
(Z)-3-amino-4-(2,4,5-trifluorophenyl)but-3-en-2-one has a molecular weight of 215.17 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-4-(2,4,5-trifluorophenyl)but-3-en-2-one is sourced from PubChem (CID 169189267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).