[6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]-trimethylazanium

C14H14F4N3O+ — CID 10915146

IUPAC[6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]-trimethylazanium
SMILESC[N+](C)(C)c1cc(Oc2ccc(F)c(C(F)(F)F)c2)ncn1
InChIInChI=1S/C14H14F4N3O/c1-21(2,3)12-7-13(20-8-19-12)22-9-4-5-11(15)10(6-9)14(16,17)18/h4-8H,1-3H3/q+1
InChIKeyUQIRCKDLKHIXEY-UHFFFAOYSA-N
MW316.28 g/mol
LogP3.62
Rot. Bonds3

About [6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]-trimethylazanium

[6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]-trimethylazanium (PubChem CID 10915146) has the molecular formula C14H14F4N3O+ and a molecular weight of 316.28 g/mol. Its IUPAC name is [6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]-trimethylazanium.

Molecular Properties

Compound Name[6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]-trimethylazanium
PubChem CID10915146
Molecular FormulaC14H14F4N3O+
Molecular Weight316.28 g/mol
Exact Mass316.11
IUPAC Name[6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]-trimethylazanium
SMILESC[N+](C)(C)c1cc(Oc2ccc(F)c(C(F)(F)F)c2)ncn1
InChIInChI=1S/C14H14F4N3O/c1-21(2,3)12-7-13(20-8-19-12)22-9-4-5-11(15)10(6-9)14(16,17)18/h4-8H,1-3H3/q+1
InChIKeyUQIRCKDLKHIXEY-UHFFFAOYSA-N
XLogP3.62
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]-trimethylazanium?
The IUPAC name of [6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]-trimethylazanium (CID 10915146) is [6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]-trimethylazanium.
What is the SMILES notation for [6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]-trimethylazanium?
The canonical SMILES for [6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]-trimethylazanium is C[N+](C)(C)c1cc(Oc2ccc(F)c(C(F)(F)F)c2)ncn1.
What is the InChIKey of [6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]-trimethylazanium?
The InChIKey is UQIRCKDLKHIXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F4N3O/c1-21(2,3)12-7-13(20-8-19-12)22-9-4-5-11(15)10(6-9)14(16,17)18/h4-8H,1-3H3/q+1.
What are the key properties of [6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]-trimethylazanium?
[6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]-trimethylazanium has a molecular weight of 316.28 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]-trimethylazanium is sourced from PubChem (CID 10915146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).