(E)-3-amino-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-en-1-one

C13H14F3NO — CID 59777631

IUPAC(E)-3-amino-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-en-1-one
SMILESCC(C)/C(N)=C\C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO/c1-8(2)11(17)7-12(18)9-3-5-10(6-4-9)13(14,15)16/h3-8H,17H2,1-2H3/b11-7+
InChIKeyQCSLJLLGSIFTQQ-YRNVUSSQSA-N
MW257.25 g/mol
LogP3.39
Rot. Bonds3

About (E)-3-amino-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-en-1-one

(E)-3-amino-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-en-1-one (PubChem CID 59777631) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is (E)-3-amino-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-en-1-one.

Molecular Properties

Compound Name(E)-3-amino-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-en-1-one
PubChem CID59777631
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name(E)-3-amino-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-en-1-one
SMILESCC(C)/C(N)=C\C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO/c1-8(2)11(17)7-12(18)9-3-5-10(6-4-9)13(14,15)16/h3-8H,17H2,1-2H3/b11-7+
InChIKeyQCSLJLLGSIFTQQ-YRNVUSSQSA-N
XLogP3.39
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 53.39
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-en-1-one?
The IUPAC name of (E)-3-amino-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-en-1-one (CID 59777631) is (E)-3-amino-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-en-1-one.
What is the SMILES notation for (E)-3-amino-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-en-1-one?
The canonical SMILES for (E)-3-amino-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-en-1-one is CC(C)/C(N)=C\C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-3-amino-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-en-1-one?
The InChIKey is QCSLJLLGSIFTQQ-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H14F3NO/c1-8(2)11(17)7-12(18)9-3-5-10(6-4-9)13(14,15)16/h3-8H,17H2,1-2H3/b11-7+.
What are the key properties of (E)-3-amino-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-en-1-one?
(E)-3-amino-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-en-1-one has a molecular weight of 257.25 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-en-1-one is sourced from PubChem (CID 59777631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).