(3-fluoro-2-hydroxybutyl)-trimethylazanium

C7H17FNO+ — CID 22987539

IUPAC(3-fluoro-2-hydroxybutyl)-trimethylazanium
SMILESCC(F)C(O)C[N+](C)(C)C
InChIInChI=1S/C7H17FNO/c1-6(8)7(10)5-9(2,3)4/h6-7,10H,5H2,1-4H3/q+1
InChIKeyDAHBBTBCMGPSJV-UHFFFAOYSA-N
MW150.22 g/mol
LogP0.41
Rot. Bonds3

About (3-fluoro-2-hydroxybutyl)-trimethylazanium

(3-fluoro-2-hydroxybutyl)-trimethylazanium (PubChem CID 22987539) has the molecular formula C7H17FNO+ and a molecular weight of 150.22 g/mol. Its IUPAC name is (3-fluoro-2-hydroxybutyl)-trimethylazanium.

Molecular Properties

Compound Name(3-fluoro-2-hydroxybutyl)-trimethylazanium
PubChem CID22987539
Molecular FormulaC7H17FNO+
Molecular Weight150.22 g/mol
Exact Mass150.13
IUPAC Name(3-fluoro-2-hydroxybutyl)-trimethylazanium
SMILESCC(F)C(O)C[N+](C)(C)C
InChIInChI=1S/C7H17FNO/c1-6(8)7(10)5-9(2,3)4/h6-7,10H,5H2,1-4H3/q+1
InChIKeyDAHBBTBCMGPSJV-UHFFFAOYSA-N
XLogP0.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 50.41
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 (3-fluoro-2-hydroxybutyl)-trimethylazanium?
The IUPAC name of (3-fluoro-2-hydroxybutyl)-trimethylazanium (CID 22987539) is (3-fluoro-2-hydroxybutyl)-trimethylazanium.
What is the SMILES notation for (3-fluoro-2-hydroxybutyl)-trimethylazanium?
The canonical SMILES for (3-fluoro-2-hydroxybutyl)-trimethylazanium is CC(F)C(O)C[N+](C)(C)C.
What is the InChIKey of (3-fluoro-2-hydroxybutyl)-trimethylazanium?
The InChIKey is DAHBBTBCMGPSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17FNO/c1-6(8)7(10)5-9(2,3)4/h6-7,10H,5H2,1-4H3/q+1.
What are the key properties of (3-fluoro-2-hydroxybutyl)-trimethylazanium?
(3-fluoro-2-hydroxybutyl)-trimethylazanium has a molecular weight of 150.22 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-hydroxybutyl)-trimethylazanium is sourced from PubChem (CID 22987539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).