(4-fluoro-2-hydroxy-3-oxobutyl)-trimethylazanium bromide

C7H15BrFNO2 — CID 21119946

IUPAC(4-fluoro-2-hydroxy-3-oxobutyl)-trimethylazanium bromide
SMILESC[N+](C)(C)CC(O)C(=O)CF.[Br-]
InChIInChI=1S/C7H15FNO2.BrH/c1-9(2,3)5-7(11)6(10)4-8;/h7,11H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyUDARUSRHWAHDDA-UHFFFAOYSA-M
MW244.10 g/mol
LogP-3.40
Rot. Bonds4

About (4-fluoro-2-hydroxy-3-oxobutyl)-trimethylazanium bromide

(4-fluoro-2-hydroxy-3-oxobutyl)-trimethylazanium bromide (PubChem CID 21119946) has the molecular formula C7H15BrFNO2 and a molecular weight of 244.10 g/mol. Its IUPAC name is (4-fluoro-2-hydroxy-3-oxobutyl)-trimethylazanium bromide.

Molecular Properties

Compound Name(4-fluoro-2-hydroxy-3-oxobutyl)-trimethylazanium bromide
PubChem CID21119946
Molecular FormulaC7H15BrFNO2
Molecular Weight244.10 g/mol
Exact Mass243.03
IUPAC Name(4-fluoro-2-hydroxy-3-oxobutyl)-trimethylazanium bromide
SMILESC[N+](C)(C)CC(O)C(=O)CF.[Br-]
InChIInChI=1S/C7H15FNO2.BrH/c1-9(2,3)5-7(11)6(10)4-8;/h7,11H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyUDARUSRHWAHDDA-UHFFFAOYSA-M
XLogP-3.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.10
LogP ≤ 5-3.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-3-oxooctyl)-trimethylazanium
CID 23183496
(2-hydroxy-3-oxohexadecyl)-trimethylazanium chloride
CID 118293432
(6-amino-2-hydroxy-3-oxohexyl)-trimethylazanium;chloride;hydrochloride
CID 21126986
(2-hydroxy-3-methoxy-3-oxopropyl)-trimethylazanium
CID 21121189
[2-hydroxy-3-(methylamino)-3-oxopropyl]-trimethylazanium chloride
CID 87227666
(2-hydroxy-5-methyl-3,4-dioxohex-5-enyl)-trimethylazanium
CID 87247999
carbonic acid;2-hydroxypropyl(trimethyl)azanium
CID 174974136
(2-hydroxy-3-oxopentyl)-trimethylazanium;1H-imidazole
CID 118395063
[(2R)-4-chloro-2-hydroxy-4-oxobutyl]-trimethylazanium
CID 102394239
[(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride
CID 163285440
(3-bromo-2-hydroxypropyl)-trimethylazanium bromide
CID 15617985
2,3-dihydroxy-4-(trimethylazaniumyl)butanoate
CID 74335503

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-hydroxy-3-oxobutyl)-trimethylazanium bromide?
The IUPAC name of (4-fluoro-2-hydroxy-3-oxobutyl)-trimethylazanium bromide (CID 21119946) is (4-fluoro-2-hydroxy-3-oxobutyl)-trimethylazanium bromide.
What is the SMILES notation for (4-fluoro-2-hydroxy-3-oxobutyl)-trimethylazanium bromide?
The canonical SMILES for (4-fluoro-2-hydroxy-3-oxobutyl)-trimethylazanium bromide is C[N+](C)(C)CC(O)C(=O)CF.[Br-].
What is the InChIKey of (4-fluoro-2-hydroxy-3-oxobutyl)-trimethylazanium bromide?
The InChIKey is UDARUSRHWAHDDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H15FNO2.BrH/c1-9(2,3)5-7(11)6(10)4-8;/h7,11H,4-5H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (4-fluoro-2-hydroxy-3-oxobutyl)-trimethylazanium bromide?
(4-fluoro-2-hydroxy-3-oxobutyl)-trimethylazanium bromide has a molecular weight of 244.10 g/mol, XLogP of -3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-hydroxy-3-oxobutyl)-trimethylazanium bromide is sourced from PubChem (CID 21119946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).