9-[2-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

C14H18ClF3N2O2S — CID 120719194

IUPAC9-[2-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.O=S(=O)(c1ccccc1C(F)(F)F)N1C2CCNCC1CC2
InChIInChI=1S/C14H17F3N2O2S.ClH/c15-14(16,17)12-3-1-2-4-13(12)22(20,21)19-10-5-6-11(19)9-18-8-7-10;/h1-4,10-11,18H,5-9H2;1H
InChIKeyYQXLDTUVCKRBBD-UHFFFAOYSA-N
MW370.82 g/mol
LogP2.64
Rot. Bonds2

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

9-[2-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 120719194) has the molecular formula C14H18ClF3N2O2S and a molecular weight of 370.82 g/mol. Its IUPAC name is 9-[2-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name9-[2-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID120719194
Molecular FormulaC14H18ClF3N2O2S
Molecular Weight370.82 g/mol
Exact Mass370.07
IUPAC Name9-[2-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.O=S(=O)(c1ccccc1C(F)(F)F)N1C2CCNCC1CC2
InChIInChI=1S/C14H17F3N2O2S.ClH/c15-14(16,17)12-3-1-2-4-13(12)22(20,21)19-10-5-6-11(19)9-18-8-7-10;/h1-4,10-11,18H,5-9H2;1H
InChIKeyYQXLDTUVCKRBBD-UHFFFAOYSA-N
XLogP2.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.82
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 9-[2-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 120719194) is 9-[2-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 9-[2-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 9-[2-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is Cl.O=S(=O)(c1ccccc1C(F)(F)F)N1C2CCNCC1CC2.
What is the InChIKey of 9-[2-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is YQXLDTUVCKRBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2S.ClH/c15-14(16,17)12-3-1-2-4-13(12)22(20,21)19-10-5-6-11(19)9-18-8-7-10;/h1-4,10-11,18H,5-9H2;1H.
What are the key properties of 9-[2-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
9-[2-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 370.82 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 120719194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).