[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate

C21H22F3NO3S — CID 118023315

IUPAC[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](N1CCC1)CC2)C(F)(F)F
InChIInChI=1S/C21H22F3NO3S/c22-21(23,24)29(26,27)28-17-9-7-16-8-10-20(25-11-4-12-25)19(18(16)14-17)13-15-5-2-1-3-6-15/h1-3,5-7,9,14,19-20H,4,8,10-13H2/t19-,20+/m1/s1
InChIKeyOVFYJMUPGHQSRU-UXHICEINSA-N
MW425.47 g/mol
LogP4.26
Rot. Bonds5

About [(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate

[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 118023315) has the molecular formula C21H22F3NO3S and a molecular weight of 425.47 g/mol. Its IUPAC name is [(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
PubChem CID118023315
Molecular FormulaC21H22F3NO3S
Molecular Weight425.47 g/mol
Exact Mass425.13
IUPAC Name[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](N1CCC1)CC2)C(F)(F)F
InChIInChI=1S/C21H22F3NO3S/c22-21(23,24)29(26,27)28-17-9-7-16-8-10-20(25-11-4-12-25)19(18(16)14-17)13-15-5-2-1-3-6-15/h1-3,5-7,9,14,19-20H,4,8,10-13H2/t19-,20+/m1/s1
InChIKeyOVFYJMUPGHQSRU-UXHICEINSA-N
XLogP4.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 54.26
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

1-[1-[(3-chlorophenyl)methyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]azetidine
CID 59547808
[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]methyl-(1-methylpyrrol-3-yl)sulfonylamino] 2,2,2-trifluoroacetate
CID 57471407
2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-[dihydroxy-(1-methylpyrrol-3-yl)-λ4-sulfanyl]ethanamine
CID 91060824
[3-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclobutyl] N-tert-butylcarbamate
CID 140672111
4-[3-[[7-(azetidin-1-yl)-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole;hydrochloride
CID 160821680
N-[(3S)-1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxopyrrolidin-3-yl]propane-1-sulfonamide
CID 118022783
(1R,2S)-1-benzyl-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine
CID 118023139
1-benzyl-7-(3-cyclopropylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 161388678
N-[3-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclobutyl]-1-methylimidazole-4-sulfonamide
CID 118023104
N-[2-[[8-[(3-chlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide
CID 59547811
1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonylmethyl]azetidine
CID 158985897
4-[3-[[8-[(3,4-dichlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole
CID 161188364

Frequently Asked Questions

What is the IUPAC name of [(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (CID 118023315) is [(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](N1CCC1)CC2)C(F)(F)F.
What is the InChIKey of [(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is OVFYJMUPGHQSRU-UXHICEINSA-N. The full InChI is InChI=1S/C21H22F3NO3S/c22-21(23,24)29(26,27)28-17-9-7-16-8-10-20(25-11-4-12-25)19(18(16)14-17)13-15-5-2-1-3-6-15/h1-3,5-7,9,14,19-20H,4,8,10-13H2/t19-,20+/m1/s1.
What are the key properties of [(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 425.47 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 118023315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).