8-(2-fluoro-4-nitrophenyl)-3-thia-8-azabicyclo[3.2.1]octane

C12H13FN2O2S — CID 126483766

IUPAC8-(2-fluoro-4-nitrophenyl)-3-thia-8-azabicyclo[3.2.1]octane
SMILESO=[N+]([O-])c1ccc(N2C3CCC2CSC3)c(F)c1
InChIInChI=1S/C12H13FN2O2S/c13-11-5-8(15(16)17)3-4-12(11)14-9-1-2-10(14)7-18-6-9/h3-5,9-10H,1-2,6-7H2
InChIKeyPXMXYANYCISOKW-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.82
Rot. Bonds2

About 8-(2-fluoro-4-nitrophenyl)-3-thia-8-azabicyclo[3.2.1]octane

8-(2-fluoro-4-nitrophenyl)-3-thia-8-azabicyclo[3.2.1]octane (PubChem CID 126483766) has the molecular formula C12H13FN2O2S and a molecular weight of 268.31 g/mol. Its IUPAC name is 8-(2-fluoro-4-nitrophenyl)-3-thia-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-(2-fluoro-4-nitrophenyl)-3-thia-8-azabicyclo[3.2.1]octane
PubChem CID126483766
Molecular FormulaC12H13FN2O2S
Molecular Weight268.31 g/mol
Exact Mass268.07
IUPAC Name8-(2-fluoro-4-nitrophenyl)-3-thia-8-azabicyclo[3.2.1]octane
SMILESO=[N+]([O-])c1ccc(N2C3CCC2CSC3)c(F)c1
InChIInChI=1S/C12H13FN2O2S/c13-11-5-8(15(16)17)3-4-12(11)14-9-1-2-10(14)7-18-6-9/h3-5,9-10H,1-2,6-7H2
InChIKeyPXMXYANYCISOKW-UHFFFAOYSA-N
XLogP2.82
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-(2-fluoro-4-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62739526
9-(2-fluoro-4-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 62712608
2-(2-fluoro-4-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole
CID 133322945
1-(2-fluoro-4-nitrophenyl)-2,5-dihydropyrrole
CID 57310080
3-(2-fluoro-4-nitrophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane
CID 176615798
4-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide
CID 133487540
1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 91283730
3-bromo-1-(2-fluoro-4-nitrophenyl)pyrrolidin-2-one
CID 63788071
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 47184706
(2S,4S)-3-(2-fluoro-4-nitrophenyl)-4-methyl-2-(trifluoromethyl)-1,3-oxazolidine
CID 16659478
ethane;1-(2-fluoro-4-nitrophenyl)-4-(3-methylazetidin-1-yl)piperidine
CID 170748946

Frequently Asked Questions

What is the IUPAC name of 8-(2-fluoro-4-nitrophenyl)-3-thia-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-(2-fluoro-4-nitrophenyl)-3-thia-8-azabicyclo[3.2.1]octane (CID 126483766) is 8-(2-fluoro-4-nitrophenyl)-3-thia-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-(2-fluoro-4-nitrophenyl)-3-thia-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-(2-fluoro-4-nitrophenyl)-3-thia-8-azabicyclo[3.2.1]octane is O=[N+]([O-])c1ccc(N2C3CCC2CSC3)c(F)c1.
What is the InChIKey of 8-(2-fluoro-4-nitrophenyl)-3-thia-8-azabicyclo[3.2.1]octane?
The InChIKey is PXMXYANYCISOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2S/c13-11-5-8(15(16)17)3-4-12(11)14-9-1-2-10(14)7-18-6-9/h3-5,9-10H,1-2,6-7H2.
What are the key properties of 8-(2-fluoro-4-nitrophenyl)-3-thia-8-azabicyclo[3.2.1]octane?
8-(2-fluoro-4-nitrophenyl)-3-thia-8-azabicyclo[3.2.1]octane has a molecular weight of 268.31 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-fluoro-4-nitrophenyl)-3-thia-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 126483766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).