(E)-4-(2-amino-5-propan-2-ylphenyl)sulfanyl-1,1,1-trifluorobut-3-en-2-one

C13H14F3NOS — CID 143128676

IUPAC(E)-4-(2-amino-5-propan-2-ylphenyl)sulfanyl-1,1,1-trifluorobut-3-en-2-one
SMILESCC(C)c1ccc(N)c(S/C=C/C(=O)C(F)(F)F)c1
InChIInChI=1S/C13H14F3NOS/c1-8(2)9-3-4-10(17)11(7-9)19-6-5-12(18)13(14,15)16/h3-8H,17H2,1-2H3/b6-5+
InChIKeyTWDRFQFLQPEXFI-AATRIKPKSA-N
MW289.32 g/mol
LogP4.13
Rot. Bonds4

About (E)-4-(2-amino-5-propan-2-ylphenyl)sulfanyl-1,1,1-trifluorobut-3-en-2-one

(E)-4-(2-amino-5-propan-2-ylphenyl)sulfanyl-1,1,1-trifluorobut-3-en-2-one (PubChem CID 143128676) has the molecular formula C13H14F3NOS and a molecular weight of 289.32 g/mol. Its IUPAC name is (E)-4-(2-amino-5-propan-2-ylphenyl)sulfanyl-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(2-amino-5-propan-2-ylphenyl)sulfanyl-1,1,1-trifluorobut-3-en-2-one
PubChem CID143128676
Molecular FormulaC13H14F3NOS
Molecular Weight289.32 g/mol
Exact Mass289.07
IUPAC Name(E)-4-(2-amino-5-propan-2-ylphenyl)sulfanyl-1,1,1-trifluorobut-3-en-2-one
SMILESCC(C)c1ccc(N)c(S/C=C/C(=O)C(F)(F)F)c1
InChIInChI=1S/C13H14F3NOS/c1-8(2)9-3-4-10(17)11(7-9)19-6-5-12(18)13(14,15)16/h3-8H,17H2,1-2H3/b6-5+
InChIKeyTWDRFQFLQPEXFI-AATRIKPKSA-N
XLogP4.13
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-(2-amino-5-propan-2-ylphenyl)sulfanyl-1,1,1-trifluorobut-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-amino-5-propan-2-ylphenyl)sulfanyl-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of (E)-4-(2-amino-5-propan-2-ylphenyl)sulfanyl-1,1,1-trifluorobut-3-en-2-one (CID 143128676) is (E)-4-(2-amino-5-propan-2-ylphenyl)sulfanyl-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for (E)-4-(2-amino-5-propan-2-ylphenyl)sulfanyl-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for (E)-4-(2-amino-5-propan-2-ylphenyl)sulfanyl-1,1,1-trifluorobut-3-en-2-one is CC(C)c1ccc(N)c(S/C=C/C(=O)C(F)(F)F)c1.
What is the InChIKey of (E)-4-(2-amino-5-propan-2-ylphenyl)sulfanyl-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is TWDRFQFLQPEXFI-AATRIKPKSA-N. The full InChI is InChI=1S/C13H14F3NOS/c1-8(2)9-3-4-10(17)11(7-9)19-6-5-12(18)13(14,15)16/h3-8H,17H2,1-2H3/b6-5+.
What are the key properties of (E)-4-(2-amino-5-propan-2-ylphenyl)sulfanyl-1,1,1-trifluorobut-3-en-2-one?
(E)-4-(2-amino-5-propan-2-ylphenyl)sulfanyl-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 289.32 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-amino-5-propan-2-ylphenyl)sulfanyl-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 143128676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).