[3-(fluoromethyl)-2-hydroxypentyl]-trimethylazanium

C9H21FNO+ — CID 87169908

IUPAC[3-(fluoromethyl)-2-hydroxypentyl]-trimethylazanium
SMILESCCC(CF)C(O)C[N+](C)(C)C
InChIInChI=1S/C9H21FNO/c1-5-8(6-10)9(12)7-11(2,3)4/h8-9,12H,5-7H2,1-4H3/q+1
InChIKeyQLAKGUVJDLKEPB-UHFFFAOYSA-N
MW178.27 g/mol
LogP1.05
Rot. Bonds5

About [3-(fluoromethyl)-2-hydroxypentyl]-trimethylazanium

[3-(fluoromethyl)-2-hydroxypentyl]-trimethylazanium (PubChem CID 87169908) has the molecular formula C9H21FNO+ and a molecular weight of 178.27 g/mol. Its IUPAC name is [3-(fluoromethyl)-2-hydroxypentyl]-trimethylazanium.

Molecular Properties

Compound Name[3-(fluoromethyl)-2-hydroxypentyl]-trimethylazanium
PubChem CID87169908
Molecular FormulaC9H21FNO+
Molecular Weight178.27 g/mol
Exact Mass178.16
IUPAC Name[3-(fluoromethyl)-2-hydroxypentyl]-trimethylazanium
SMILESCCC(CF)C(O)C[N+](C)(C)C
InChIInChI=1S/C9H21FNO/c1-5-8(6-10)9(12)7-11(2,3)4/h8-9,12H,5-7H2,1-4H3/q+1
InChIKeyQLAKGUVJDLKEPB-UHFFFAOYSA-N
XLogP1.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
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 [3-(fluoromethyl)-2-hydroxypentyl]-trimethylazanium?
The IUPAC name of [3-(fluoromethyl)-2-hydroxypentyl]-trimethylazanium (CID 87169908) is [3-(fluoromethyl)-2-hydroxypentyl]-trimethylazanium.
What is the SMILES notation for [3-(fluoromethyl)-2-hydroxypentyl]-trimethylazanium?
The canonical SMILES for [3-(fluoromethyl)-2-hydroxypentyl]-trimethylazanium is CCC(CF)C(O)C[N+](C)(C)C.
What is the InChIKey of [3-(fluoromethyl)-2-hydroxypentyl]-trimethylazanium?
The InChIKey is QLAKGUVJDLKEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21FNO/c1-5-8(6-10)9(12)7-11(2,3)4/h8-9,12H,5-7H2,1-4H3/q+1.
What are the key properties of [3-(fluoromethyl)-2-hydroxypentyl]-trimethylazanium?
[3-(fluoromethyl)-2-hydroxypentyl]-trimethylazanium has a molecular weight of 178.27 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(fluoromethyl)-2-hydroxypentyl]-trimethylazanium is sourced from PubChem (CID 87169908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).