3-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane

C14H16F4N2O2S — CID 119989580

IUPAC3-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESO=S(=O)(c1cc(C(F)(F)F)ccc1F)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H16F4N2O2S/c15-12-4-1-9(14(16,17)18)7-13(12)23(21,22)20-6-5-10-2-3-11(8-20)19-10/h1,4,7,10-11,19H,2-3,5-6,8H2
InChIKeyLETCOOGCWOEIPL-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.36
Rot. Bonds2

About 3-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane

3-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 119989580) has the molecular formula C14H16F4N2O2S and a molecular weight of 352.35 g/mol. Its IUPAC name is 3-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID119989580
Molecular FormulaC14H16F4N2O2S
Molecular Weight352.35 g/mol
Exact Mass352.09
IUPAC Name3-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESO=S(=O)(c1cc(C(F)(F)F)ccc1F)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H16F4N2O2S/c15-12-4-1-9(14(16,17)18)7-13(12)23(21,22)20-6-5-10-2-3-11(8-20)19-10/h1,4,7,10-11,19H,2-3,5-6,8H2
InChIKeyLETCOOGCWOEIPL-UHFFFAOYSA-N
XLogP2.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,4,5-trifluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989367
1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperazine;hydrochloride
CID 119982241
3-(2,4-difluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 115314201
1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 10566988
3-[3-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120711750
1-[1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 119978495
3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989478
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119968134
3-(5-chloro-2-fluorophenyl)sulfonyl-3,9-diazabicyclo[3.3.1]nonane;hydrochloride
CID 120894180
3-(4-fluoro-3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711818
3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711765
(2S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine
CID 129329507

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane (CID 119989580) is 3-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane is O=S(=O)(c1cc(C(F)(F)F)ccc1F)N1CCC2CCC(C1)N2.
What is the InChIKey of 3-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is LETCOOGCWOEIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4N2O2S/c15-12-4-1-9(14(16,17)18)7-13(12)23(21,22)20-6-5-10-2-3-11(8-20)19-10/h1,4,7,10-11,19H,2-3,5-6,8H2.
What are the key properties of 3-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
3-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 352.35 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 119989580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).