6-[oxido(trifluoromethylsulfanyl)amino]hexyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate

C18H29F3NO3S- — CID 170154182

IUPAC6-[oxido(trifluoromethylsulfanyl)amino]hexyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate
SMILESCC1CC2CCCC(C(=O)OCCCCCCN([O-])SC(F)(F)F)(C1)C2
InChIInChI=1S/C18H29F3NO3S/c1-14-11-15-7-6-8-17(12-14,13-15)16(23)25-10-5-3-2-4-9-22(24)26-18(19,20)21/h14-15H,2-13H2,1H3/q-1
InChIKeyVGSCOEPJFVNQKZ-UHFFFAOYSA-N
MW396.50 g/mol
LogP5.66
Rot. Bonds9

About 6-[oxido(trifluoromethylsulfanyl)amino]hexyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate

6-[oxido(trifluoromethylsulfanyl)amino]hexyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate (PubChem CID 170154182) has the molecular formula C18H29F3NO3S- and a molecular weight of 396.50 g/mol. Its IUPAC name is 6-[oxido(trifluoromethylsulfanyl)amino]hexyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate.

Molecular Properties

Compound Name6-[oxido(trifluoromethylsulfanyl)amino]hexyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate
PubChem CID170154182
Molecular FormulaC18H29F3NO3S-
Molecular Weight396.50 g/mol
Exact Mass396.18
IUPAC Name6-[oxido(trifluoromethylsulfanyl)amino]hexyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate
SMILESCC1CC2CCCC(C(=O)OCCCCCCN([O-])SC(F)(F)F)(C1)C2
InChIInChI=1S/C18H29F3NO3S/c1-14-11-15-7-6-8-17(12-14,13-15)16(23)25-10-5-3-2-4-9-22(24)26-18(19,20)21/h14-15H,2-13H2,1H3/q-1
InChIKeyVGSCOEPJFVNQKZ-UHFFFAOYSA-N
XLogP5.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.50
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6,6,7,7-tetrafluorooctyl adamantane-1-carboxylate
CID 89280251
[2-(3-bicyclo[3.3.1]nonanyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate
CID 134319230
tridecyl adamantane-1-carboxylate
CID 585445
(4-hydroxy-3,3-dimethylbutyl) 3,7-dimethylbicyclo[3.3.1]nonane-1-carboxylate
CID 138517824
methyl 3-ethylbicyclo[3.3.1]nonane-1-carboxylate
CID 123912108
6-(2,2,2-trifluoroethylamino)hexyl adamantane-1-carboxylate
CID 67966971
2-[[3-[5-(adamantane-1-carbonyloxymethyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 130410005
[5-(hydroxymethyl)-1',3'-dimethylspiro[1,3-dioxolane-2,4'-bicyclo[3.3.1]nonane]-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate
CID 146204940
4-[3-(3-ethyl-3-hydroxypentyl)bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
CID 166895928
4-[2-(trifluoromethylsulfonyl)cyclopentyl]butyl adamantane-1-carboxylate
CID 163492168
2-(dimethylamino)ethyl (3S,6S)-tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 98097063
2-(dimethylamino)ethyl tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 2836046

Frequently Asked Questions

What is the IUPAC name of 6-[oxido(trifluoromethylsulfanyl)amino]hexyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate?
The IUPAC name of 6-[oxido(trifluoromethylsulfanyl)amino]hexyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate (CID 170154182) is 6-[oxido(trifluoromethylsulfanyl)amino]hexyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate.
What is the SMILES notation for 6-[oxido(trifluoromethylsulfanyl)amino]hexyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate?
The canonical SMILES for 6-[oxido(trifluoromethylsulfanyl)amino]hexyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate is CC1CC2CCCC(C(=O)OCCCCCCN([O-])SC(F)(F)F)(C1)C2.
What is the InChIKey of 6-[oxido(trifluoromethylsulfanyl)amino]hexyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate?
The InChIKey is VGSCOEPJFVNQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3NO3S/c1-14-11-15-7-6-8-17(12-14,13-15)16(23)25-10-5-3-2-4-9-22(24)26-18(19,20)21/h14-15H,2-13H2,1H3/q-1.
What are the key properties of 6-[oxido(trifluoromethylsulfanyl)amino]hexyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate?
6-[oxido(trifluoromethylsulfanyl)amino]hexyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate has a molecular weight of 396.50 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[oxido(trifluoromethylsulfanyl)amino]hexyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate is sourced from PubChem (CID 170154182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).