[3-(fluoromethyl)-2-hydroxy-4-methylpentyl]-trimethylazanium

C10H23FNO+ — CID 87169780

IUPAC[3-(fluoromethyl)-2-hydroxy-4-methylpentyl]-trimethylazanium
SMILESCC(C)C(CF)C(O)C[N+](C)(C)C
InChIInChI=1S/C10H23FNO/c1-8(2)9(6-11)10(13)7-12(3,4)5/h8-10,13H,6-7H2,1-5H3/q+1
InChIKeyNBJQPCVDXJIHOL-UHFFFAOYSA-N
MW192.30 g/mol
LogP1.30
Rot. Bonds5

About [3-(fluoromethyl)-2-hydroxy-4-methylpentyl]-trimethylazanium

[3-(fluoromethyl)-2-hydroxy-4-methylpentyl]-trimethylazanium (PubChem CID 87169780) has the molecular formula C10H23FNO+ and a molecular weight of 192.30 g/mol. Its IUPAC name is [3-(fluoromethyl)-2-hydroxy-4-methylpentyl]-trimethylazanium.

Molecular Properties

Compound Name[3-(fluoromethyl)-2-hydroxy-4-methylpentyl]-trimethylazanium
PubChem CID87169780
Molecular FormulaC10H23FNO+
Molecular Weight192.30 g/mol
Exact Mass192.18
IUPAC Name[3-(fluoromethyl)-2-hydroxy-4-methylpentyl]-trimethylazanium
SMILESCC(C)C(CF)C(O)C[N+](C)(C)C
InChIInChI=1S/C10H23FNO/c1-8(2)9(6-11)10(13)7-12(3,4)5/h8-10,13H,6-7H2,1-5H3/q+1
InChIKeyNBJQPCVDXJIHOL-UHFFFAOYSA-N
XLogP1.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 51.30
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-hydroxy-4-methylpentyl]-trimethylazanium?
The IUPAC name of [3-(fluoromethyl)-2-hydroxy-4-methylpentyl]-trimethylazanium (CID 87169780) is [3-(fluoromethyl)-2-hydroxy-4-methylpentyl]-trimethylazanium.
What is the SMILES notation for [3-(fluoromethyl)-2-hydroxy-4-methylpentyl]-trimethylazanium?
The canonical SMILES for [3-(fluoromethyl)-2-hydroxy-4-methylpentyl]-trimethylazanium is CC(C)C(CF)C(O)C[N+](C)(C)C.
What is the InChIKey of [3-(fluoromethyl)-2-hydroxy-4-methylpentyl]-trimethylazanium?
The InChIKey is NBJQPCVDXJIHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23FNO/c1-8(2)9(6-11)10(13)7-12(3,4)5/h8-10,13H,6-7H2,1-5H3/q+1.
What are the key properties of [3-(fluoromethyl)-2-hydroxy-4-methylpentyl]-trimethylazanium?
[3-(fluoromethyl)-2-hydroxy-4-methylpentyl]-trimethylazanium has a molecular weight of 192.30 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(fluoromethyl)-2-hydroxy-4-methylpentyl]-trimethylazanium is sourced from PubChem (CID 87169780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).