1-hydroxy-5-(3-methylbutan-2-yl)-2-(trifluoromethyl)pyridin-1-ium

C11H15F3NO+ — CID 91802255

IUPAC1-hydroxy-5-(3-methylbutan-2-yl)-2-(trifluoromethyl)pyridin-1-ium
SMILESCC(C)C(C)c1ccc(C(F)(F)F)[n+](O)c1
InChIInChI=1S/C11H15F3NO/c1-7(2)8(3)9-4-5-10(11(12,13)14)15(16)6-9/h4-8,16H,1-3H3/q+1
InChIKeySCIKSMBTQGLCQQ-UHFFFAOYSA-N
MW234.24 g/mol
LogP2.99
Rot. Bonds2

About 1-hydroxy-5-(3-methylbutan-2-yl)-2-(trifluoromethyl)pyridin-1-ium

1-hydroxy-5-(3-methylbutan-2-yl)-2-(trifluoromethyl)pyridin-1-ium (PubChem CID 91802255) has the molecular formula C11H15F3NO+ and a molecular weight of 234.24 g/mol. Its IUPAC name is 1-hydroxy-5-(3-methylbutan-2-yl)-2-(trifluoromethyl)pyridin-1-ium.

Molecular Properties

Compound Name1-hydroxy-5-(3-methylbutan-2-yl)-2-(trifluoromethyl)pyridin-1-ium
PubChem CID91802255
Molecular FormulaC11H15F3NO+
Molecular Weight234.24 g/mol
Exact Mass234.11
IUPAC Name1-hydroxy-5-(3-methylbutan-2-yl)-2-(trifluoromethyl)pyridin-1-ium
SMILESCC(C)C(C)c1ccc(C(F)(F)F)[n+](O)c1
InChIInChI=1S/C11H15F3NO/c1-7(2)8(3)9-4-5-10(11(12,13)14)15(16)6-9/h4-8,16H,1-3H3/q+1
InChIKeySCIKSMBTQGLCQQ-UHFFFAOYSA-N
XLogP2.99
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[1-hydroxy-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethanethiol
CID 134172160
1-[(2R)-3-methylbutan-2-yl]-4-(trifluoromethyl)benzene
CID 70880900
5-[(2S)-3,3-dimethylbutan-2-yl]-1-hydroxy-2-methylpyridin-1-ium
CID 58051714
1-fluoro-4-[(2R)-3-methylbutan-2-yl]-2-(trifluoromethyl)benzene
CID 71056767
4-(3-methylbutan-2-yl)benzenesulfonic acid
CID 89242305
trimethyl-[4-(3-methylbutan-2-yl)phenyl]silane
CID 59591230
pentafluoro-[4-(3-methylbutan-2-yl)phenyl]-λ6-sulfane
CID 59591256
1-[(2S)-3,3-dimethylbutan-2-yl]-4-(trifluoromethyl)benzene
CID 134170918
1-chloro-4-(3-methylbutan-2-yl)benzene;ethane
CID 166470462
[methyl-[1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]-oxo-λ6-sulfanylidene]cyanamide
CID 72696792
(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 71134587
1-chloro-2-(1,1-difluoroethoxy)-4-[(2S)-3-methylbutan-2-yl]benzene
CID 118371660

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-5-(3-methylbutan-2-yl)-2-(trifluoromethyl)pyridin-1-ium?
The IUPAC name of 1-hydroxy-5-(3-methylbutan-2-yl)-2-(trifluoromethyl)pyridin-1-ium (CID 91802255) is 1-hydroxy-5-(3-methylbutan-2-yl)-2-(trifluoromethyl)pyridin-1-ium.
What is the SMILES notation for 1-hydroxy-5-(3-methylbutan-2-yl)-2-(trifluoromethyl)pyridin-1-ium?
The canonical SMILES for 1-hydroxy-5-(3-methylbutan-2-yl)-2-(trifluoromethyl)pyridin-1-ium is CC(C)C(C)c1ccc(C(F)(F)F)[n+](O)c1.
What is the InChIKey of 1-hydroxy-5-(3-methylbutan-2-yl)-2-(trifluoromethyl)pyridin-1-ium?
The InChIKey is SCIKSMBTQGLCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3NO/c1-7(2)8(3)9-4-5-10(11(12,13)14)15(16)6-9/h4-8,16H,1-3H3/q+1.
What are the key properties of 1-hydroxy-5-(3-methylbutan-2-yl)-2-(trifluoromethyl)pyridin-1-ium?
1-hydroxy-5-(3-methylbutan-2-yl)-2-(trifluoromethyl)pyridin-1-ium has a molecular weight of 234.24 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5-(3-methylbutan-2-yl)-2-(trifluoromethyl)pyridin-1-ium is sourced from PubChem (CID 91802255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).