[2-(dibenzylamino)spiro[3.5]non-7-en-7-yl] trifluoromethanesulfonate

C24H26F3NO3S — CID 142578314

IUPAC[2-(dibenzylamino)spiro[3.5]non-7-en-7-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCC2(CC1)CC(N(Cc1ccccc1)Cc1ccccc1)C2)C(F)(F)F
InChIInChI=1S/C24H26F3NO3S/c25-24(26,27)32(29,30)31-22-11-13-23(14-12-22)15-21(16-23)28(17-19-7-3-1-4-8-19)18-20-9-5-2-6-10-20/h1-11,21H,12-18H2
InChIKeyINZCXJNMGIJWSR-UHFFFAOYSA-N
MW465.54 g/mol
LogP5.77
Rot. Bonds7

About [2-(dibenzylamino)spiro[3.5]non-7-en-7-yl] trifluoromethanesulfonate

[2-(dibenzylamino)spiro[3.5]non-7-en-7-yl] trifluoromethanesulfonate (PubChem CID 142578314) has the molecular formula C24H26F3NO3S and a molecular weight of 465.54 g/mol. Its IUPAC name is [2-(dibenzylamino)spiro[3.5]non-7-en-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(dibenzylamino)spiro[3.5]non-7-en-7-yl] trifluoromethanesulfonate
PubChem CID142578314
Molecular FormulaC24H26F3NO3S
Molecular Weight465.54 g/mol
Exact Mass465.16
IUPAC Name[2-(dibenzylamino)spiro[3.5]non-7-en-7-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCC2(CC1)CC(N(Cc1ccccc1)Cc1ccccc1)C2)C(F)(F)F
InChIInChI=1S/C24H26F3NO3S/c25-24(26,27)32(29,30)31-22-11-13-23(14-12-22)15-21(16-23)28(17-19-7-3-1-4-8-19)18-20-9-5-2-6-10-20/h1-11,21H,12-18H2
InChIKeyINZCXJNMGIJWSR-UHFFFAOYSA-N
XLogP5.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.54
LogP ≤ 55.77
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-(methoxymethyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate
CID 139451508
ethyl (1S)-1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
CID 129379274
[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxy thiohypoiodite
CID 167064550
cycloocta-1,5-dien-1-yl trifluoromethanesulfonate;palladium
CID 173368820
ethyl 1-(pyridin-2-yloxymethyl)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
CID 130300261
[4-methyl-4-(4-propylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate
CID 118679002
[(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate
CID 10912224
(5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate
CID 11807395
1-oxaspiro[5.5]undec-9-en-9-yl trifluoromethanesulfonate
CID 118962993
N,N-dibenzylcyclobutanamine
CID 70822586
cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921
4-amino-1-[4-(dibenzylamino)-1-hydroxycyclohexyl]cyclohexan-1-ol
CID 175052692

Frequently Asked Questions

What is the IUPAC name of [2-(dibenzylamino)spiro[3.5]non-7-en-7-yl] trifluoromethanesulfonate?
The IUPAC name of [2-(dibenzylamino)spiro[3.5]non-7-en-7-yl] trifluoromethanesulfonate (CID 142578314) is [2-(dibenzylamino)spiro[3.5]non-7-en-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(dibenzylamino)spiro[3.5]non-7-en-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-(dibenzylamino)spiro[3.5]non-7-en-7-yl] trifluoromethanesulfonate is O=S(=O)(OC1=CCC2(CC1)CC(N(Cc1ccccc1)Cc1ccccc1)C2)C(F)(F)F.
What is the InChIKey of [2-(dibenzylamino)spiro[3.5]non-7-en-7-yl] trifluoromethanesulfonate?
The InChIKey is INZCXJNMGIJWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO3S/c25-24(26,27)32(29,30)31-22-11-13-23(14-12-22)15-21(16-23)28(17-19-7-3-1-4-8-19)18-20-9-5-2-6-10-20/h1-11,21H,12-18H2.
What are the key properties of [2-(dibenzylamino)spiro[3.5]non-7-en-7-yl] trifluoromethanesulfonate?
[2-(dibenzylamino)spiro[3.5]non-7-en-7-yl] trifluoromethanesulfonate has a molecular weight of 465.54 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dibenzylamino)spiro[3.5]non-7-en-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 142578314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).