(3,5-difluoro-4-pyridinyl)-[4-(trifluoromethylsulfanyl)phenyl]methanone

C13H6F5NOS — CID 90008142

IUPAC(3,5-difluoro-4-pyridinyl)-[4-(trifluoromethylsulfanyl)phenyl]methanone
SMILESO=C(c1ccc(SC(F)(F)F)cc1)c1c(F)cncc1F
InChIInChI=1S/C13H6F5NOS/c14-9-5-19-6-10(15)11(9)12(20)7-1-3-8(4-2-7)21-13(16,17)18/h1-6H
InChIKeyOBCBFOIFVABYTC-UHFFFAOYSA-N
MW319.25 g/mol
LogP4.20
Rot. Bonds3

About (3,5-difluoro-4-pyridinyl)-[4-(trifluoromethylsulfanyl)phenyl]methanone

(3,5-difluoro-4-pyridinyl)-[4-(trifluoromethylsulfanyl)phenyl]methanone (PubChem CID 90008142) has the molecular formula C13H6F5NOS and a molecular weight of 319.25 g/mol. Its IUPAC name is (3,5-difluoro-4-pyridinyl)-[4-(trifluoromethylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Name(3,5-difluoro-4-pyridinyl)-[4-(trifluoromethylsulfanyl)phenyl]methanone
PubChem CID90008142
Molecular FormulaC13H6F5NOS
Molecular Weight319.25 g/mol
Exact Mass319.01
IUPAC Name(3,5-difluoro-4-pyridinyl)-[4-(trifluoromethylsulfanyl)phenyl]methanone
SMILESO=C(c1ccc(SC(F)(F)F)cc1)c1c(F)cncc1F
InChIInChI=1S/C13H6F5NOS/c14-9-5-19-6-10(15)11(9)12(20)7-1-3-8(4-2-7)21-13(16,17)18/h1-6H
InChIKeyOBCBFOIFVABYTC-UHFFFAOYSA-N
XLogP4.20
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-fluorophenyl)-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 3021172
2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]prop-2-en-1-one
CID 146008520
(3-fluoro-4-pyridinyl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
CID 104737561
1-(1-fluoroethenyl)-4-(trifluoromethylsulfanyl)benzene
CID 145093427
1-prop-1-en-2-yl-4-(trifluoromethylsulfanyl)benzene
CID 67046987
5-(trifluoromethylsulfanyl)pyridine-3-carboxamide
CID 119054574
4-methyl-N'-[4-(trifluoromethylsulfanyl)benzoyl]benzohydrazide
CID 9086775
3,5-bis(trifluoromethylsulfanyl)pyridine
CID 13183076
2-phenyl-1-[4-(trifluoromethylsulfanyl)phenyl]ethanone
CID 146008554
[2-oxo-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl] acetate
CID 146008528
N,N-bis(2-hydroxyethyl)-4-(trifluoromethylsulfanyl)benzamide
CID 61236211
N-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(trifluoromethylsulfanyl)benzamide
CID 47045444

Frequently Asked Questions

What is the IUPAC name of (3,5-difluoro-4-pyridinyl)-[4-(trifluoromethylsulfanyl)phenyl]methanone?
The IUPAC name of (3,5-difluoro-4-pyridinyl)-[4-(trifluoromethylsulfanyl)phenyl]methanone (CID 90008142) is (3,5-difluoro-4-pyridinyl)-[4-(trifluoromethylsulfanyl)phenyl]methanone.
What is the SMILES notation for (3,5-difluoro-4-pyridinyl)-[4-(trifluoromethylsulfanyl)phenyl]methanone?
The canonical SMILES for (3,5-difluoro-4-pyridinyl)-[4-(trifluoromethylsulfanyl)phenyl]methanone is O=C(c1ccc(SC(F)(F)F)cc1)c1c(F)cncc1F.
What is the InChIKey of (3,5-difluoro-4-pyridinyl)-[4-(trifluoromethylsulfanyl)phenyl]methanone?
The InChIKey is OBCBFOIFVABYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F5NOS/c14-9-5-19-6-10(15)11(9)12(20)7-1-3-8(4-2-7)21-13(16,17)18/h1-6H.
What are the key properties of (3,5-difluoro-4-pyridinyl)-[4-(trifluoromethylsulfanyl)phenyl]methanone?
(3,5-difluoro-4-pyridinyl)-[4-(trifluoromethylsulfanyl)phenyl]methanone has a molecular weight of 319.25 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluoro-4-pyridinyl)-[4-(trifluoromethylsulfanyl)phenyl]methanone is sourced from PubChem (CID 90008142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).