(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl) trifluoromethanesulfonate

C15H9ClF3NO3S — CID 162578882

IUPAC(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1=Cc2cc(Cl)ccc2Cc2ncccc21)C(F)(F)F
InChIInChI=1S/C15H9ClF3NO3S/c16-11-4-3-9-7-13-12(2-1-5-20-13)14(8-10(9)6-11)23-24(21,22)15(17,18)19/h1-6,8H,7H2
InChIKeyOCDWOZMBNIHRAZ-UHFFFAOYSA-N
MW375.76 g/mol
LogP4.00
Rot. Bonds2

About (13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl) trifluoromethanesulfonate

(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl) trifluoromethanesulfonate (PubChem CID 162578882) has the molecular formula C15H9ClF3NO3S and a molecular weight of 375.76 g/mol. Its IUPAC name is (13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl) trifluoromethanesulfonate
PubChem CID162578882
Molecular FormulaC15H9ClF3NO3S
Molecular Weight375.76 g/mol
Exact Mass374.99
IUPAC Name(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1=Cc2cc(Cl)ccc2Cc2ncccc21)C(F)(F)F
InChIInChI=1S/C15H9ClF3NO3S/c16-11-4-3-9-7-13-12(2-1-5-20-13)14(8-10(9)6-11)23-24(21,22)15(17,18)19/h1-6,8H,7H2
InChIKeyOCDWOZMBNIHRAZ-UHFFFAOYSA-N
XLogP4.00
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.76
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(4-Chlorophenyl)-pyridin-3-yl-[2-(trifluoromethyl)phenyl]methanol
CID 56675903
[5-Chloro-3-(2-methylphenyl)-2-pyridinyl] trifluoromethanesulfonate
CID 134956178
4-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]methyl}phenyl methanesulfonate
CID 5177554
Ethyl 4-[13-chloro-10-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
CID 10196286
Ethyl 4-[13-chloro-9-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
CID 10289491
(4-Chlorophenyl)-[6-(trifluoromethyl)pyridin-3-yl]methanol
CID 20794849
3-(3-Chlorophenyl)-1,1,1-trifluoro-2-pyridin-3-ylbutan-2-ol
CID 25253209
[13-Chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate
CID 59110157
[13-Chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl] trifluoromethanesulfonate
CID 59110169
[13-Chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate
CID 59110172
[13-Chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl] trifluoromethanesulfonate
CID 59122627
Tert-butyl 4-[13-chloro-9-(trifluoromethylsulfonyloxy)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
CID 59677335

Frequently Asked Questions

What is the IUPAC name of (13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl) trifluoromethanesulfonate?
The IUPAC name of (13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl) trifluoromethanesulfonate (CID 162578882) is (13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl) trifluoromethanesulfonate.
What is the SMILES notation for (13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl) trifluoromethanesulfonate?
The canonical SMILES for (13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl) trifluoromethanesulfonate is O=S(=O)(OC1=Cc2cc(Cl)ccc2Cc2ncccc21)C(F)(F)F.
What is the InChIKey of (13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl) trifluoromethanesulfonate?
The InChIKey is OCDWOZMBNIHRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3NO3S/c16-11-4-3-9-7-13-12(2-1-5-20-13)14(8-10(9)6-11)23-24(21,22)15(17,18)19/h1-6,8H,7H2.
What are the key properties of (13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl) trifluoromethanesulfonate?
(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl) trifluoromethanesulfonate has a molecular weight of 375.76 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl) trifluoromethanesulfonate is sourced from PubChem (CID 162578882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).