[2-fluoro-4-(trifluoromethoxy)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone

C15H14F4O3S — CID 171942628

IUPAC[2-fluoro-4-(trifluoromethoxy)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESO=C(c1ccc(OC(F)(F)F)cc1F)C1CC2CCC(C1)S2=O
InChIInChI=1S/C15H14F4O3S/c16-13-7-9(22-15(17,18)19)1-4-12(13)14(20)8-5-10-2-3-11(6-8)23(10)21/h1,4,7-8,10-11H,2-3,5-6H2
InChIKeyXXJVJQSHVWEQAE-UHFFFAOYSA-N
MW350.33 g/mol
LogP3.60
Rot. Bonds3

About [2-fluoro-4-(trifluoromethoxy)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone

[2-fluoro-4-(trifluoromethoxy)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 171942628) has the molecular formula C15H14F4O3S and a molecular weight of 350.33 g/mol. Its IUPAC name is [2-fluoro-4-(trifluoromethoxy)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name[2-fluoro-4-(trifluoromethoxy)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID171942628
Molecular FormulaC15H14F4O3S
Molecular Weight350.33 g/mol
Exact Mass350.06
IUPAC Name[2-fluoro-4-(trifluoromethoxy)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESO=C(c1ccc(OC(F)(F)F)cc1F)C1CC2CCC(C1)S2=O
InChIInChI=1S/C15H14F4O3S/c16-13-7-9(22-15(17,18)19)1-4-12(13)14(20)8-5-10-2-3-11(6-8)23(10)21/h1,4,7-8,10-11H,2-3,5-6H2
InChIKeyXXJVJQSHVWEQAE-UHFFFAOYSA-N
XLogP3.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2-fluoro-4-(trifluoromethoxy)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone with MolForge

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Related Compounds

(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 171949292
(5-fluoro-2-methoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171947309
[4-(difluoromethoxy)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171940404
[4-[(2-methylpropan-2-yl)oxy]phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171949151
1-[2-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one
CID 134620299
tert-butyl 3-[2-fluoro-5-(trifluoromethoxy)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942608
(2-fluoro-4-methoxyphenyl)-(4-methylcyclohexyl)methanone
CID 81304901
(3-aminocyclopentyl)-(2-fluoro-4-methoxyphenyl)methanone
CID 103397145
(3,5-dimethylcyclohexyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 114975308
(2,4-difluorophenyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 116628405
piperidin-4-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 23081458
(2,4-dimethylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171944446

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(trifluoromethoxy)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of [2-fluoro-4-(trifluoromethoxy)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone (CID 171942628) is [2-fluoro-4-(trifluoromethoxy)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for [2-fluoro-4-(trifluoromethoxy)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for [2-fluoro-4-(trifluoromethoxy)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone is O=C(c1ccc(OC(F)(F)F)cc1F)C1CC2CCC(C1)S2=O.
What is the InChIKey of [2-fluoro-4-(trifluoromethoxy)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is XXJVJQSHVWEQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F4O3S/c16-13-7-9(22-15(17,18)19)1-4-12(13)14(20)8-5-10-2-3-11(6-8)23(10)21/h1,4,7-8,10-11H,2-3,5-6H2.
What are the key properties of [2-fluoro-4-(trifluoromethoxy)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone?
[2-fluoro-4-(trifluoromethoxy)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 350.33 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(trifluoromethoxy)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 171942628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).