(2-butan-2-yloxy-3-fluoropropyl)-trimethylazanium

C10H23FNO+ — CID 87169823

IUPAC(2-butan-2-yloxy-3-fluoropropyl)-trimethylazanium
SMILESCCC(C)OC(CF)C[N+](C)(C)C
InChIInChI=1S/C10H23FNO/c1-6-9(2)13-10(7-11)8-12(3,4)5/h9-10H,6-8H2,1-5H3/q+1
InChIKeyKDOFRGOLXZYKST-UHFFFAOYSA-N
MW192.30 g/mol
LogP1.85
Rot. Bonds6

About (2-butan-2-yloxy-3-fluoropropyl)-trimethylazanium

(2-butan-2-yloxy-3-fluoropropyl)-trimethylazanium (PubChem CID 87169823) has the molecular formula C10H23FNO+ and a molecular weight of 192.30 g/mol. Its IUPAC name is (2-butan-2-yloxy-3-fluoropropyl)-trimethylazanium.

Molecular Properties

Compound Name(2-butan-2-yloxy-3-fluoropropyl)-trimethylazanium
PubChem CID87169823
Molecular FormulaC10H23FNO+
Molecular Weight192.30 g/mol
Exact Mass192.18
IUPAC Name(2-butan-2-yloxy-3-fluoropropyl)-trimethylazanium
SMILESCCC(C)OC(CF)C[N+](C)(C)C
InChIInChI=1S/C10H23FNO/c1-6-9(2)13-10(7-11)8-12(3,4)5/h9-10H,6-8H2,1-5H3/q+1
InChIKeyKDOFRGOLXZYKST-UHFFFAOYSA-N
XLogP1.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 51.85
H-Bond Donors ≤ 50
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 (2-butan-2-yloxy-3-fluoropropyl)-trimethylazanium?
The IUPAC name of (2-butan-2-yloxy-3-fluoropropyl)-trimethylazanium (CID 87169823) is (2-butan-2-yloxy-3-fluoropropyl)-trimethylazanium.
What is the SMILES notation for (2-butan-2-yloxy-3-fluoropropyl)-trimethylazanium?
The canonical SMILES for (2-butan-2-yloxy-3-fluoropropyl)-trimethylazanium is CCC(C)OC(CF)C[N+](C)(C)C.
What is the InChIKey of (2-butan-2-yloxy-3-fluoropropyl)-trimethylazanium?
The InChIKey is KDOFRGOLXZYKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23FNO/c1-6-9(2)13-10(7-11)8-12(3,4)5/h9-10H,6-8H2,1-5H3/q+1.
What are the key properties of (2-butan-2-yloxy-3-fluoropropyl)-trimethylazanium?
(2-butan-2-yloxy-3-fluoropropyl)-trimethylazanium has a molecular weight of 192.30 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butan-2-yloxy-3-fluoropropyl)-trimethylazanium is sourced from PubChem (CID 87169823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).