3-[3-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

C14H17ClF4N2O2S — CID 120711750

IUPAC3-[3-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.O=S(=O)(c1ccc(C(F)(F)F)c(F)c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H16F4N2O2S.ClH/c15-13-7-11(3-4-12(13)14(16,17)18)23(21,22)20-6-5-9-1-2-10(8-20)19-9;/h3-4,7,9-10,19H,1-2,5-6,8H2;1H
InChIKeyOSUZYYIVTPRGSI-UHFFFAOYSA-N
MW388.81 g/mol
LogP2.78
Rot. Bonds2

About 3-[3-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

3-[3-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 120711750) has the molecular formula C14H17ClF4N2O2S and a molecular weight of 388.81 g/mol. Its IUPAC name is 3-[3-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name3-[3-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID120711750
Molecular FormulaC14H17ClF4N2O2S
Molecular Weight388.81 g/mol
Exact Mass388.06
IUPAC Name3-[3-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.O=S(=O)(c1ccc(C(F)(F)F)c(F)c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H16F4N2O2S.ClH/c15-13-7-11(3-4-12(13)14(16,17)18)23(21,22)20-6-5-9-1-2-10(8-20)19-9;/h3-4,7,9-10,19H,1-2,5-6,8H2;1H
InChIKeyOSUZYYIVTPRGSI-UHFFFAOYSA-N
XLogP2.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-N-methylpiperidin-4-amine
CID 120710063
3-(4-fluoro-3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711818
3-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989580
3-naphthalen-2-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989319
3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989478
3-[2-chloro-6-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989232
N-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]ethanamine
CID 120711972
3-(2,4,5-trifluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989367
3-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711784
3-(2,4-difluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 115314201
3-(3-methyl-4-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989583
3-(1H-pyrrol-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314182

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 3-[3-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 120711750) is 3-[3-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 3-[3-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 3-[3-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is Cl.O=S(=O)(c1ccc(C(F)(F)F)c(F)c1)N1CCC2CCC(C1)N2.
What is the InChIKey of 3-[3-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is OSUZYYIVTPRGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4N2O2S.ClH/c15-13-7-11(3-4-12(13)14(16,17)18)23(21,22)20-6-5-9-1-2-10(8-20)19-9;/h3-4,7,9-10,19H,1-2,5-6,8H2;1H.
What are the key properties of 3-[3-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
3-[3-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 388.81 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 120711750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).