(3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]azepan-2-ylidene]-1,1,1-trifluoropropan-2-one

C15H16ClF3N2O — CID 118858174

IUPAC(3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]azepan-2-ylidene]-1,1,1-trifluoropropan-2-one
SMILESO=C(/C=C1\CCCCCN1Cc1ccc(Cl)nc1)C(F)(F)F
InChIInChI=1S/C15H16ClF3N2O/c16-14-6-5-11(9-20-14)10-21-7-3-1-2-4-12(21)8-13(22)15(17,18)19/h5-6,8-9H,1-4,7,10H2/b12-8+
InChIKeySRSJIUCYFKUOGJ-XYOKQWHBSA-N
MW332.75 g/mol
LogP4.13
Rot. Bonds3

About (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]azepan-2-ylidene]-1,1,1-trifluoropropan-2-one

(3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]azepan-2-ylidene]-1,1,1-trifluoropropan-2-one (PubChem CID 118858174) has the molecular formula C15H16ClF3N2O and a molecular weight of 332.75 g/mol. Its IUPAC name is (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]azepan-2-ylidene]-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name(3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]azepan-2-ylidene]-1,1,1-trifluoropropan-2-one
PubChem CID118858174
Molecular FormulaC15H16ClF3N2O
Molecular Weight332.75 g/mol
Exact Mass332.09
IUPAC Name(3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]azepan-2-ylidene]-1,1,1-trifluoropropan-2-one
SMILESO=C(/C=C1\CCCCCN1Cc1ccc(Cl)nc1)C(F)(F)F
InChIInChI=1S/C15H16ClF3N2O/c16-14-6-5-11(9-20-14)10-21-7-3-1-2-4-12(21)8-13(22)15(17,18)19/h5-6,8-9H,1-4,7,10H2/b12-8+
InChIKeySRSJIUCYFKUOGJ-XYOKQWHBSA-N
XLogP4.13
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.75
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]azepan-2-ylidene]-1,1,1-trifluoropropan-2-one with MolForge

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Related Compounds

Flupyrimin
CID 14127920
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1-((6-Chloropyridin-3-yl)methyl)-1,2-dihydropyridin-2-one
CID 20119777
1-((3-Chloro-5-(trifluoromethyl)pyridin-2-yl)methyl)piperidin-4-one
CID 66545100
1-[(6-Chloro-3-pyridinyl)methyl]piperidin-4-one
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N-((6-chloropyridin-3yl)methyl)-N-methylprop-1-en-2-amine
CID 89003402
(E)-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N,N-dimethylethenamine
CID 6285497
3-[(6-Chloro-3-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
CID 56804347
N-[(3-pyridyl)methyl]-N-(4-chlorophenyl)-alpha,alpha,alpha-trifluoroacetamide
CID 13652445
(3Z)-3-[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]-1,1,1-trifluoropropan-2-one
CID 14127912
(3E)-3-[1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-ylidene]-1,1,1-trifluoropropan-2-one
CID 14127913
(E)-4-[(6-chloro-3-pyridinyl)methylamino]-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one
CID 15030447

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]azepan-2-ylidene]-1,1,1-trifluoropropan-2-one?
The IUPAC name of (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]azepan-2-ylidene]-1,1,1-trifluoropropan-2-one (CID 118858174) is (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]azepan-2-ylidene]-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]azepan-2-ylidene]-1,1,1-trifluoropropan-2-one?
The canonical SMILES for (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]azepan-2-ylidene]-1,1,1-trifluoropropan-2-one is O=C(/C=C1\CCCCCN1Cc1ccc(Cl)nc1)C(F)(F)F.
What is the InChIKey of (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]azepan-2-ylidene]-1,1,1-trifluoropropan-2-one?
The InChIKey is SRSJIUCYFKUOGJ-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H16ClF3N2O/c16-14-6-5-11(9-20-14)10-21-7-3-1-2-4-12(21)8-13(22)15(17,18)19/h5-6,8-9H,1-4,7,10H2/b12-8+.
What are the key properties of (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]azepan-2-ylidene]-1,1,1-trifluoropropan-2-one?
(3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]azepan-2-ylidene]-1,1,1-trifluoropropan-2-one has a molecular weight of 332.75 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]azepan-2-ylidene]-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 118858174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).