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

C14H14ClF4N3O — CID 10915145

IUPAC[6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]-trimethylazanium chloride
SMILESC[N+](C)(C)c1cc(Oc2ccc(F)c(C(F)(F)F)c2)ncn1.[Cl-]
InChIInChI=1S/C14H14F4N3O.ClH/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;1H/q+1;/p-1
InChIKeyTXKCDQZPEPVVMS-UHFFFAOYSA-M
MW351.73 g/mol
LogP0.63
Rot. Bonds3

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

[6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]-trimethylazanium chloride (PubChem CID 10915145) has the molecular formula C14H14ClF4N3O and a molecular weight of 351.73 g/mol. Its IUPAC name is [6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]-trimethylazanium chloride.

Molecular Properties

Compound Name[6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]-trimethylazanium chloride
PubChem CID10915145
Molecular FormulaC14H14ClF4N3O
Molecular Weight351.73 g/mol
Exact Mass351.08
IUPAC Name[6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]-trimethylazanium chloride
SMILESC[N+](C)(C)c1cc(Oc2ccc(F)c(C(F)(F)F)c2)ncn1.[Cl-]
InChIInChI=1S/C14H14F4N3O.ClH/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;1H/q+1;/p-1
InChIKeyTXKCDQZPEPVVMS-UHFFFAOYSA-M
XLogP0.63
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.73
LogP ≤ 50.63
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 chloride?
The IUPAC name of [6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]-trimethylazanium chloride (CID 10915145) is [6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]-trimethylazanium chloride.
What is the SMILES notation for [6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]-trimethylazanium chloride?
The canonical SMILES for [6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]-trimethylazanium chloride is C[N+](C)(C)c1cc(Oc2ccc(F)c(C(F)(F)F)c2)ncn1.[Cl-].
What is the InChIKey of [6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]-trimethylazanium chloride?
The InChIKey is TXKCDQZPEPVVMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14F4N3O.ClH/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;1H/q+1;/p-1.
What are the key properties of [6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]-trimethylazanium chloride?
[6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]-trimethylazanium chloride has a molecular weight of 351.73 g/mol, XLogP of 0.63, 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 chloride is sourced from PubChem (CID 10915145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).