1-[[5-[3-(difluoromethoxy)-4-fluorophenyl]-2-methanimidoyl-3-pyridinyl]amino]butan-2-one

C17H16F3N3O2 — CID 155403541

IUPAC1-[[5-[3-(difluoromethoxy)-4-fluorophenyl]-2-methanimidoyl-3-pyridinyl]amino]butan-2-one
SMILES[H]/N=C/c1ncc(-c2ccc(F)c(OC(F)F)c2)cc1NCC(=O)CC
InChIInChI=1S/C17H16F3N3O2/c1-2-12(24)9-23-14-5-11(8-22-15(14)7-21)10-3-4-13(18)16(6-10)25-17(19)20/h3-8,17,21,23H,2,9H2,1H3/b21-7+
InChIKeyCSAFFFAZZZKBNO-QPSGOUHRSA-N
MW351.33 g/mol
LogP3.88
Rot. Bonds8

About 1-[[5-[3-(difluoromethoxy)-4-fluorophenyl]-2-methanimidoyl-3-pyridinyl]amino]butan-2-one

1-[[5-[3-(difluoromethoxy)-4-fluorophenyl]-2-methanimidoyl-3-pyridinyl]amino]butan-2-one (PubChem CID 155403541) has the molecular formula C17H16F3N3O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 1-[[5-[3-(difluoromethoxy)-4-fluorophenyl]-2-methanimidoyl-3-pyridinyl]amino]butan-2-one.

Molecular Properties

Compound Name1-[[5-[3-(difluoromethoxy)-4-fluorophenyl]-2-methanimidoyl-3-pyridinyl]amino]butan-2-one
PubChem CID155403541
Molecular FormulaC17H16F3N3O2
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Name1-[[5-[3-(difluoromethoxy)-4-fluorophenyl]-2-methanimidoyl-3-pyridinyl]amino]butan-2-one
SMILES[H]/N=C/c1ncc(-c2ccc(F)c(OC(F)F)c2)cc1NCC(=O)CC
InChIInChI=1S/C17H16F3N3O2/c1-2-12(24)9-23-14-5-11(8-22-15(14)7-21)10-3-4-13(18)16(6-10)25-17(19)20/h3-8,17,21,23H,2,9H2,1H3/b21-7+
InChIKeyCSAFFFAZZZKBNO-QPSGOUHRSA-N
XLogP3.88
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(difluoromethoxy)-4-fluorophenyl]-2-methanimidoyl-3-pyridinyl]amino]butan-2-one?
The IUPAC name of 1-[[5-[3-(difluoromethoxy)-4-fluorophenyl]-2-methanimidoyl-3-pyridinyl]amino]butan-2-one (CID 155403541) is 1-[[5-[3-(difluoromethoxy)-4-fluorophenyl]-2-methanimidoyl-3-pyridinyl]amino]butan-2-one.
What is the SMILES notation for 1-[[5-[3-(difluoromethoxy)-4-fluorophenyl]-2-methanimidoyl-3-pyridinyl]amino]butan-2-one?
The canonical SMILES for 1-[[5-[3-(difluoromethoxy)-4-fluorophenyl]-2-methanimidoyl-3-pyridinyl]amino]butan-2-one is [H]/N=C/c1ncc(-c2ccc(F)c(OC(F)F)c2)cc1NCC(=O)CC.
What is the InChIKey of 1-[[5-[3-(difluoromethoxy)-4-fluorophenyl]-2-methanimidoyl-3-pyridinyl]amino]butan-2-one?
The InChIKey is CSAFFFAZZZKBNO-QPSGOUHRSA-N. The full InChI is InChI=1S/C17H16F3N3O2/c1-2-12(24)9-23-14-5-11(8-22-15(14)7-21)10-3-4-13(18)16(6-10)25-17(19)20/h3-8,17,21,23H,2,9H2,1H3/b21-7+.
What are the key properties of 1-[[5-[3-(difluoromethoxy)-4-fluorophenyl]-2-methanimidoyl-3-pyridinyl]amino]butan-2-one?
1-[[5-[3-(difluoromethoxy)-4-fluorophenyl]-2-methanimidoyl-3-pyridinyl]amino]butan-2-one has a molecular weight of 351.33 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[3-(difluoromethoxy)-4-fluorophenyl]-2-methanimidoyl-3-pyridinyl]amino]butan-2-one is sourced from PubChem (CID 155403541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).