(4-fluoro-2-hydroxy-3,3-dimethylbutyl)-trimethylazanium

C9H21FNO+ — CID 87169933

IUPAC(4-fluoro-2-hydroxy-3,3-dimethylbutyl)-trimethylazanium
SMILESCC(C)(CF)C(O)C[N+](C)(C)C
InChIInChI=1S/C9H21FNO/c1-9(2,7-10)8(12)6-11(3,4)5/h8,12H,6-7H2,1-5H3/q+1
InChIKeyTXRCSUQIVSPVRH-UHFFFAOYSA-N
MW178.27 g/mol
LogP1.05
Rot. Bonds4

About (4-fluoro-2-hydroxy-3,3-dimethylbutyl)-trimethylazanium

(4-fluoro-2-hydroxy-3,3-dimethylbutyl)-trimethylazanium (PubChem CID 87169933) has the molecular formula C9H21FNO+ and a molecular weight of 178.27 g/mol. Its IUPAC name is (4-fluoro-2-hydroxy-3,3-dimethylbutyl)-trimethylazanium.

Molecular Properties

Compound Name(4-fluoro-2-hydroxy-3,3-dimethylbutyl)-trimethylazanium
PubChem CID87169933
Molecular FormulaC9H21FNO+
Molecular Weight178.27 g/mol
Exact Mass178.16
IUPAC Name(4-fluoro-2-hydroxy-3,3-dimethylbutyl)-trimethylazanium
SMILESCC(C)(CF)C(O)C[N+](C)(C)C
InChIInChI=1S/C9H21FNO/c1-9(2,7-10)8(12)6-11(3,4)5/h8,12H,6-7H2,1-5H3/q+1
InChIKeyTXRCSUQIVSPVRH-UHFFFAOYSA-N
XLogP1.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-hydroxy-3,3-dimethylbutyl)-trimethylazanium?
The IUPAC name of (4-fluoro-2-hydroxy-3,3-dimethylbutyl)-trimethylazanium (CID 87169933) is (4-fluoro-2-hydroxy-3,3-dimethylbutyl)-trimethylazanium.
What is the SMILES notation for (4-fluoro-2-hydroxy-3,3-dimethylbutyl)-trimethylazanium?
The canonical SMILES for (4-fluoro-2-hydroxy-3,3-dimethylbutyl)-trimethylazanium is CC(C)(CF)C(O)C[N+](C)(C)C.
What is the InChIKey of (4-fluoro-2-hydroxy-3,3-dimethylbutyl)-trimethylazanium?
The InChIKey is TXRCSUQIVSPVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21FNO/c1-9(2,7-10)8(12)6-11(3,4)5/h8,12H,6-7H2,1-5H3/q+1.
What are the key properties of (4-fluoro-2-hydroxy-3,3-dimethylbutyl)-trimethylazanium?
(4-fluoro-2-hydroxy-3,3-dimethylbutyl)-trimethylazanium has a molecular weight of 178.27 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-hydroxy-3,3-dimethylbutyl)-trimethylazanium is sourced from PubChem (CID 87169933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).