[3-[(tert-butylamino)methyl]-4-hydroxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanesulfinate;hydrochloride

C18H21ClF3N2O3S- — CID 174768199

IUPAC[3-[(tert-butylamino)methyl]-4-hydroxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanesulfinate;hydrochloride
SMILESCC(C)(C)NCc1cc(CS(=O)[O-])cc(-c2ccc(C(F)(F)F)nc2)c1O.Cl
InChIInChI=1S/C18H21F3N2O3S.ClH/c1-17(2,3)23-9-13-6-11(10-27(25)26)7-14(16(13)24)12-4-5-15(22-8-12)18(19,20)21;/h4-8,23-24H,9-10H2,1-3H3,(H,25,26);1H/p-1
InChIKeyYVEYBQMRDXILLQ-UHFFFAOYSA-M
MW437.89 g/mol
LogP4.16
Rot. Bonds5

About [3-[(tert-butylamino)methyl]-4-hydroxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanesulfinate;hydrochloride

[3-[(tert-butylamino)methyl]-4-hydroxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanesulfinate;hydrochloride (PubChem CID 174768199) has the molecular formula C18H21ClF3N2O3S- and a molecular weight of 437.89 g/mol. Its IUPAC name is [3-[(tert-butylamino)methyl]-4-hydroxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanesulfinate;hydrochloride.

Molecular Properties

Compound Name[3-[(tert-butylamino)methyl]-4-hydroxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanesulfinate;hydrochloride
PubChem CID174768199
Molecular FormulaC18H21ClF3N2O3S-
Molecular Weight437.89 g/mol
Exact Mass437.09
IUPAC Name[3-[(tert-butylamino)methyl]-4-hydroxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanesulfinate;hydrochloride
SMILESCC(C)(C)NCc1cc(CS(=O)[O-])cc(-c2ccc(C(F)(F)F)nc2)c1O.Cl
InChIInChI=1S/C18H21F3N2O3S.ClH/c1-17(2,3)23-9-13-6-11(10-27(25)26)7-14(16(13)24)12-4-5-15(22-8-12)18(19,20)21;/h4-8,23-24H,9-10H2,1-3H3,(H,25,26);1H/p-1
InChIKeyYVEYBQMRDXILLQ-UHFFFAOYSA-M
XLogP4.16
TPSA85.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(tert-butylamino)methyl]-4-hydroxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanesulfinate;hydrochloride?
The IUPAC name of [3-[(tert-butylamino)methyl]-4-hydroxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanesulfinate;hydrochloride (CID 174768199) is [3-[(tert-butylamino)methyl]-4-hydroxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanesulfinate;hydrochloride.
What is the SMILES notation for [3-[(tert-butylamino)methyl]-4-hydroxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanesulfinate;hydrochloride?
The canonical SMILES for [3-[(tert-butylamino)methyl]-4-hydroxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanesulfinate;hydrochloride is CC(C)(C)NCc1cc(CS(=O)[O-])cc(-c2ccc(C(F)(F)F)nc2)c1O.Cl.
What is the InChIKey of [3-[(tert-butylamino)methyl]-4-hydroxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanesulfinate;hydrochloride?
The InChIKey is YVEYBQMRDXILLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21F3N2O3S.ClH/c1-17(2,3)23-9-13-6-11(10-27(25)26)7-14(16(13)24)12-4-5-15(22-8-12)18(19,20)21;/h4-8,23-24H,9-10H2,1-3H3,(H,25,26);1H/p-1.
What are the key properties of [3-[(tert-butylamino)methyl]-4-hydroxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanesulfinate;hydrochloride?
[3-[(tert-butylamino)methyl]-4-hydroxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanesulfinate;hydrochloride has a molecular weight of 437.89 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(tert-butylamino)methyl]-4-hydroxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanesulfinate;hydrochloride is sourced from PubChem (CID 174768199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).