1-[5-[(3-amino-4,4,4-trifluorobut-2-enylidene)amino]-3-ethylsulfonyl-2-pyridinyl]ethanone

C13H14F3N3O3S — CID 162608100

IUPAC1-[5-[(3-amino-4,4,4-trifluorobut-2-enylidene)amino]-3-ethylsulfonyl-2-pyridinyl]ethanone
SMILESCCS(=O)(=O)c1cc(/N=C/C=C(N)C(F)(F)F)cnc1C(C)=O
InChIInChI=1S/C13H14F3N3O3S/c1-3-23(21,22)10-6-9(7-19-12(10)8(2)20)18-5-4-11(17)13(14,15)16/h4-7H,3,17H2,1-2H3/b11-4?,18-5+
InChIKeyMOCFGAMGXKKTFY-RTIGFQSASA-N
MW349.33 g/mol
LogP2.18
Rot. Bonds5

About 1-[5-[(3-amino-4,4,4-trifluorobut-2-enylidene)amino]-3-ethylsulfonyl-2-pyridinyl]ethanone

1-[5-[(3-amino-4,4,4-trifluorobut-2-enylidene)amino]-3-ethylsulfonyl-2-pyridinyl]ethanone (PubChem CID 162608100) has the molecular formula C13H14F3N3O3S and a molecular weight of 349.33 g/mol. Its IUPAC name is 1-[5-[(3-amino-4,4,4-trifluorobut-2-enylidene)amino]-3-ethylsulfonyl-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-[(3-amino-4,4,4-trifluorobut-2-enylidene)amino]-3-ethylsulfonyl-2-pyridinyl]ethanone
PubChem CID162608100
Molecular FormulaC13H14F3N3O3S
Molecular Weight349.33 g/mol
Exact Mass349.07
IUPAC Name1-[5-[(3-amino-4,4,4-trifluorobut-2-enylidene)amino]-3-ethylsulfonyl-2-pyridinyl]ethanone
SMILESCCS(=O)(=O)c1cc(/N=C/C=C(N)C(F)(F)F)cnc1C(C)=O
InChIInChI=1S/C13H14F3N3O3S/c1-3-23(21,22)10-6-9(7-19-12(10)8(2)20)18-5-4-11(17)13(14,15)16/h4-7H,3,17H2,1-2H3/b11-4?,18-5+
InChIKeyMOCFGAMGXKKTFY-RTIGFQSASA-N
XLogP2.18
TPSA102.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-amino-4,4,4-trifluorobut-2-enylidene)amino]-3-ethylsulfonyl-2-pyridinyl]ethanone?
The IUPAC name of 1-[5-[(3-amino-4,4,4-trifluorobut-2-enylidene)amino]-3-ethylsulfonyl-2-pyridinyl]ethanone (CID 162608100) is 1-[5-[(3-amino-4,4,4-trifluorobut-2-enylidene)amino]-3-ethylsulfonyl-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-[(3-amino-4,4,4-trifluorobut-2-enylidene)amino]-3-ethylsulfonyl-2-pyridinyl]ethanone?
The canonical SMILES for 1-[5-[(3-amino-4,4,4-trifluorobut-2-enylidene)amino]-3-ethylsulfonyl-2-pyridinyl]ethanone is CCS(=O)(=O)c1cc(/N=C/C=C(N)C(F)(F)F)cnc1C(C)=O.
What is the InChIKey of 1-[5-[(3-amino-4,4,4-trifluorobut-2-enylidene)amino]-3-ethylsulfonyl-2-pyridinyl]ethanone?
The InChIKey is MOCFGAMGXKKTFY-RTIGFQSASA-N. The full InChI is InChI=1S/C13H14F3N3O3S/c1-3-23(21,22)10-6-9(7-19-12(10)8(2)20)18-5-4-11(17)13(14,15)16/h4-7H,3,17H2,1-2H3/b11-4?,18-5+.
What are the key properties of 1-[5-[(3-amino-4,4,4-trifluorobut-2-enylidene)amino]-3-ethylsulfonyl-2-pyridinyl]ethanone?
1-[5-[(3-amino-4,4,4-trifluorobut-2-enylidene)amino]-3-ethylsulfonyl-2-pyridinyl]ethanone has a molecular weight of 349.33 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-amino-4,4,4-trifluorobut-2-enylidene)amino]-3-ethylsulfonyl-2-pyridinyl]ethanone is sourced from PubChem (CID 162608100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).