[3-[[(1R)-1-naphthalen-1-ylethyl]azaniumyl]-1-[3-(trifluoromethyl)phenyl]propyl] sulfate

C22H22F3NO4S — CID 134843315

IUPAC[3-[[(1R)-1-naphthalen-1-ylethyl]azaniumyl]-1-[3-(trifluoromethyl)phenyl]propyl] sulfate
SMILESC[C@@H]([NH2+]CCC(OS(=O)(=O)[O-])c1cccc(C(F)(F)F)c1)c1cccc2ccccc12
InChIInChI=1S/C22H22F3NO4S/c1-15(19-11-5-7-16-6-2-3-10-20(16)19)26-13-12-21(30-31(27,28)29)17-8-4-9-18(14-17)22(23,24)25/h2-11,14-15,21,26H,12-13H2,1H3,(H,27,28,29)/t15-,21?/m1/s1
InChIKeyCOQVRHNBLHYXHS-RBFZIWAESA-N
MW453.48 g/mol
LogP4.09
Rot. Bonds8

About [3-[[(1R)-1-naphthalen-1-ylethyl]azaniumyl]-1-[3-(trifluoromethyl)phenyl]propyl] sulfate

[3-[[(1R)-1-naphthalen-1-ylethyl]azaniumyl]-1-[3-(trifluoromethyl)phenyl]propyl] sulfate (PubChem CID 134843315) has the molecular formula C22H22F3NO4S and a molecular weight of 453.48 g/mol. Its IUPAC name is [3-[[(1R)-1-naphthalen-1-ylethyl]azaniumyl]-1-[3-(trifluoromethyl)phenyl]propyl] sulfate.

Molecular Properties

Compound Name[3-[[(1R)-1-naphthalen-1-ylethyl]azaniumyl]-1-[3-(trifluoromethyl)phenyl]propyl] sulfate
PubChem CID134843315
Molecular FormulaC22H22F3NO4S
Molecular Weight453.48 g/mol
Exact Mass453.12
IUPAC Name[3-[[(1R)-1-naphthalen-1-ylethyl]azaniumyl]-1-[3-(trifluoromethyl)phenyl]propyl] sulfate
SMILESC[C@@H]([NH2+]CCC(OS(=O)(=O)[O-])c1cccc(C(F)(F)F)c1)c1cccc2ccccc12
InChIInChI=1S/C22H22F3NO4S/c1-15(19-11-5-7-16-6-2-3-10-20(16)19)26-13-12-21(30-31(27,28)29)17-8-4-9-18(14-17)22(23,24)25/h2-11,14-15,21,26H,12-13H2,1H3,(H,27,28,29)/t15-,21?/m1/s1
InChIKeyCOQVRHNBLHYXHS-RBFZIWAESA-N
XLogP4.09
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

1-[3,6-Bis(trifluoromethyl)phenanthren-9-yl]-3-(propan-2-ylamino)propan-1-ol
CID 90668866
1-[3-(trifluoromethyl)phenyl]prop-2-enyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 134843457
1-[[(1R)-1-naphthalen-1-ylethyl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-ol
CID 134843424
[(1R)-2,2,2-trifluoro-1-naphthalen-1-ylethyl] N-[(1R)-1-phenylethyl]carbamate
CID 134880379
[(1S)-2,2,2-trifluoro-1-naphthalen-1-ylethyl] N-[(1R)-1-phenylethyl]carbamate
CID 134880380
(1R,2S)-2-[[(1S)-2,2-difluoro-3-naphthalen-1-yl-1-phenylbut-3-enyl]amino]-1,2-diphenylethanol
CID 138981025
(1RS,2SR)-1-(4-fluorophenyl)-2-((1-naphthalenylmethyl)amino)-3-(4-(trifluoromethyl)phenyl)-1-propanol
CID 22261590
1-[3-(trifluoromethyl)phenyl]prop-2-enyl N-(1-naphthalen-1-ylethyl)carbamate
CID 25166902
[3-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propyl] hydrogen sulfate
CID 46897287
3-(((R)-1-(naphthalen-1-yl)ethyl)amino)-1-(3-(trifluoromethyl)phenyl)propan-1-ol
CID 50993016
(R)-3-(1-(naphthalen-1-yl)ethylamino)-1-(3-(trifluoromethyl)phenyl)propan-1-ol hydrochloride
CID 67052600
(1R)-3-(1-naphthalen-1-ylethylamino)-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 67052601

Frequently Asked Questions

What is the IUPAC name of [3-[[(1R)-1-naphthalen-1-ylethyl]azaniumyl]-1-[3-(trifluoromethyl)phenyl]propyl] sulfate?
The IUPAC name of [3-[[(1R)-1-naphthalen-1-ylethyl]azaniumyl]-1-[3-(trifluoromethyl)phenyl]propyl] sulfate (CID 134843315) is [3-[[(1R)-1-naphthalen-1-ylethyl]azaniumyl]-1-[3-(trifluoromethyl)phenyl]propyl] sulfate.
What is the SMILES notation for [3-[[(1R)-1-naphthalen-1-ylethyl]azaniumyl]-1-[3-(trifluoromethyl)phenyl]propyl] sulfate?
The canonical SMILES for [3-[[(1R)-1-naphthalen-1-ylethyl]azaniumyl]-1-[3-(trifluoromethyl)phenyl]propyl] sulfate is C[C@@H]([NH2+]CCC(OS(=O)(=O)[O-])c1cccc(C(F)(F)F)c1)c1cccc2ccccc12.
What is the InChIKey of [3-[[(1R)-1-naphthalen-1-ylethyl]azaniumyl]-1-[3-(trifluoromethyl)phenyl]propyl] sulfate?
The InChIKey is COQVRHNBLHYXHS-RBFZIWAESA-N. The full InChI is InChI=1S/C22H22F3NO4S/c1-15(19-11-5-7-16-6-2-3-10-20(16)19)26-13-12-21(30-31(27,28)29)17-8-4-9-18(14-17)22(23,24)25/h2-11,14-15,21,26H,12-13H2,1H3,(H,27,28,29)/t15-,21?/m1/s1.
What are the key properties of [3-[[(1R)-1-naphthalen-1-ylethyl]azaniumyl]-1-[3-(trifluoromethyl)phenyl]propyl] sulfate?
[3-[[(1R)-1-naphthalen-1-ylethyl]azaniumyl]-1-[3-(trifluoromethyl)phenyl]propyl] sulfate has a molecular weight of 453.48 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(1R)-1-naphthalen-1-ylethyl]azaniumyl]-1-[3-(trifluoromethyl)phenyl]propyl] sulfate is sourced from PubChem (CID 134843315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).