(E)-3-chloro-1,1,1-trifluoro-4-[(4-methyl-2-pyridinyl)amino]but-3-en-2-one

C10H8ClF3N2O — CID 6361637

IUPAC(E)-3-chloro-1,1,1-trifluoro-4-[(4-methyl-2-pyridinyl)amino]but-3-en-2-one
SMILESCc1ccnc(N/C=C(/Cl)C(=O)C(F)(F)F)c1
InChIInChI=1S/C10H8ClF3N2O/c1-6-2-3-15-8(4-6)16-5-7(11)9(17)10(12,13)14/h2-5H,1H3,(H,15,16)/b7-5+
InChIKeyONXDLNOHBZJADB-FNORWQNLSA-N
MW264.63 g/mol
LogP3.01
Rot. Bonds3

About (E)-3-chloro-1,1,1-trifluoro-4-[(4-methyl-2-pyridinyl)amino]but-3-en-2-one

(E)-3-chloro-1,1,1-trifluoro-4-[(4-methyl-2-pyridinyl)amino]but-3-en-2-one (PubChem CID 6361637) has the molecular formula C10H8ClF3N2O and a molecular weight of 264.63 g/mol. Its IUPAC name is (E)-3-chloro-1,1,1-trifluoro-4-[(4-methyl-2-pyridinyl)amino]but-3-en-2-one.

Molecular Properties

Compound Name(E)-3-chloro-1,1,1-trifluoro-4-[(4-methyl-2-pyridinyl)amino]but-3-en-2-one
PubChem CID6361637
Molecular FormulaC10H8ClF3N2O
Molecular Weight264.63 g/mol
Exact Mass264.03
IUPAC Name(E)-3-chloro-1,1,1-trifluoro-4-[(4-methyl-2-pyridinyl)amino]but-3-en-2-one
SMILESCc1ccnc(N/C=C(/Cl)C(=O)C(F)(F)F)c1
InChIInChI=1S/C10H8ClF3N2O/c1-6-2-3-15-8(4-6)16-5-7(11)9(17)10(12,13)14/h2-5H,1H3,(H,15,16)/b7-5+
InChIKeyONXDLNOHBZJADB-FNORWQNLSA-N
XLogP3.01
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.63
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chloro-1,1,1-trifluoro-4-[(4-methyl-2-pyridinyl)amino]but-3-en-2-one?
The IUPAC name of (E)-3-chloro-1,1,1-trifluoro-4-[(4-methyl-2-pyridinyl)amino]but-3-en-2-one (CID 6361637) is (E)-3-chloro-1,1,1-trifluoro-4-[(4-methyl-2-pyridinyl)amino]but-3-en-2-one.
What is the SMILES notation for (E)-3-chloro-1,1,1-trifluoro-4-[(4-methyl-2-pyridinyl)amino]but-3-en-2-one?
The canonical SMILES for (E)-3-chloro-1,1,1-trifluoro-4-[(4-methyl-2-pyridinyl)amino]but-3-en-2-one is Cc1ccnc(N/C=C(/Cl)C(=O)C(F)(F)F)c1.
What is the InChIKey of (E)-3-chloro-1,1,1-trifluoro-4-[(4-methyl-2-pyridinyl)amino]but-3-en-2-one?
The InChIKey is ONXDLNOHBZJADB-FNORWQNLSA-N. The full InChI is InChI=1S/C10H8ClF3N2O/c1-6-2-3-15-8(4-6)16-5-7(11)9(17)10(12,13)14/h2-5H,1H3,(H,15,16)/b7-5+.
What are the key properties of (E)-3-chloro-1,1,1-trifluoro-4-[(4-methyl-2-pyridinyl)amino]but-3-en-2-one?
(E)-3-chloro-1,1,1-trifluoro-4-[(4-methyl-2-pyridinyl)amino]but-3-en-2-one has a molecular weight of 264.63 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-1,1,1-trifluoro-4-[(4-methyl-2-pyridinyl)amino]but-3-en-2-one is sourced from PubChem (CID 6361637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).