2,2,2-trifluoro-1-(5-fluoro-4-phenylsulfanyl-3,6-dihydro-2H-pyridin-1-yl)ethanone

C13H11F4NOS — CID 134827888

IUPAC2,2,2-trifluoro-1-(5-fluoro-4-phenylsulfanyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESO=C(N1CCC(Sc2ccccc2)=C(F)C1)C(F)(F)F
InChIInChI=1S/C13H11F4NOS/c14-10-8-18(12(19)13(15,16)17)7-6-11(10)20-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyKVPWSOMDXBLVFS-UHFFFAOYSA-N
MW305.30 g/mol
LogP3.75
Rot. Bonds2

About 2,2,2-trifluoro-1-(5-fluoro-4-phenylsulfanyl-3,6-dihydro-2H-pyridin-1-yl)ethanone

2,2,2-trifluoro-1-(5-fluoro-4-phenylsulfanyl-3,6-dihydro-2H-pyridin-1-yl)ethanone (PubChem CID 134827888) has the molecular formula C13H11F4NOS and a molecular weight of 305.30 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(5-fluoro-4-phenylsulfanyl-3,6-dihydro-2H-pyridin-1-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(5-fluoro-4-phenylsulfanyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
PubChem CID134827888
Molecular FormulaC13H11F4NOS
Molecular Weight305.30 g/mol
Exact Mass305.05
IUPAC Name2,2,2-trifluoro-1-(5-fluoro-4-phenylsulfanyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESO=C(N1CCC(Sc2ccccc2)=C(F)C1)C(F)(F)F
InChIInChI=1S/C13H11F4NOS/c14-10-8-18(12(19)13(15,16)17)7-6-11(10)20-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyKVPWSOMDXBLVFS-UHFFFAOYSA-N
XLogP3.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,2,2-trifluoro-1-(5-fluoro-4-phenylsulfanyl-3,6-dihydro-2H-pyridin-1-yl)ethanone with MolForge

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Related Compounds

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CID 846787
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1-(Azetidin-1-yl)-2-[(4-fluorophenyl)sulfanyl]ethan-1-one
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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(5-fluoro-4-phenylsulfanyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(5-fluoro-4-phenylsulfanyl-3,6-dihydro-2H-pyridin-1-yl)ethanone (CID 134827888) is 2,2,2-trifluoro-1-(5-fluoro-4-phenylsulfanyl-3,6-dihydro-2H-pyridin-1-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(5-fluoro-4-phenylsulfanyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(5-fluoro-4-phenylsulfanyl-3,6-dihydro-2H-pyridin-1-yl)ethanone is O=C(N1CCC(Sc2ccccc2)=C(F)C1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(5-fluoro-4-phenylsulfanyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The InChIKey is KVPWSOMDXBLVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4NOS/c14-10-8-18(12(19)13(15,16)17)7-6-11(10)20-9-4-2-1-3-5-9/h1-5H,6-8H2.
What are the key properties of 2,2,2-trifluoro-1-(5-fluoro-4-phenylsulfanyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
2,2,2-trifluoro-1-(5-fluoro-4-phenylsulfanyl-3,6-dihydro-2H-pyridin-1-yl)ethanone has a molecular weight of 305.30 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(5-fluoro-4-phenylsulfanyl-3,6-dihydro-2H-pyridin-1-yl)ethanone is sourced from PubChem (CID 134827888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).