1-ethoxy-2-[4-(trifluoromethyl)phenyl]pyridin-1-ium tetrafluoroborate

C14H13BF7NO — CID 162406573

IUPAC1-ethoxy-2-[4-(trifluoromethyl)phenyl]pyridin-1-ium tetrafluoroborate
SMILESCCO[n+]1ccccc1-c1ccc(C(F)(F)F)cc1.F[B-](F)(F)F
InChIInChI=1S/C14H13F3NO.BF4/c1-2-19-18-10-4-3-5-13(18)11-6-8-12(9-7-11)14(15,16)17;2-1(3,4)5/h3-10H,2H2,1H3;/q+1;-1
InChIKeyZOBDESBNMDRIFR-UHFFFAOYSA-N
MW355.06 g/mol
LogP4.41
Rot. Bonds3

About 1-ethoxy-2-[4-(trifluoromethyl)phenyl]pyridin-1-ium tetrafluoroborate

1-ethoxy-2-[4-(trifluoromethyl)phenyl]pyridin-1-ium tetrafluoroborate (PubChem CID 162406573) has the molecular formula C14H13BF7NO and a molecular weight of 355.06 g/mol. Its IUPAC name is 1-ethoxy-2-[4-(trifluoromethyl)phenyl]pyridin-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1-ethoxy-2-[4-(trifluoromethyl)phenyl]pyridin-1-ium tetrafluoroborate
PubChem CID162406573
Molecular FormulaC14H13BF7NO
Molecular Weight355.06 g/mol
Exact Mass355.10
IUPAC Name1-ethoxy-2-[4-(trifluoromethyl)phenyl]pyridin-1-ium tetrafluoroborate
SMILESCCO[n+]1ccccc1-c1ccc(C(F)(F)F)cc1.F[B-](F)(F)F
InChIInChI=1S/C14H13F3NO.BF4/c1-2-19-18-10-4-3-5-13(18)11-6-8-12(9-7-11)14(15,16)17;2-1(3,4)5/h3-10H,2H2,1H3;/q+1;-1
InChIKeyZOBDESBNMDRIFR-UHFFFAOYSA-N
XLogP4.41
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.06
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 59705421
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[2-[4-(trifluoromethyl)phenyl]phenyl]iodanium tetrafluoroborate
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2-ethoxy-1-ethyl-4-phenyl-3-[4-(trifluoromethyl)phenyl]pyrrole
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2-propyl-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole
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1-methyl-4-(trifluoromethyl)benzene;toluene
CID 159876070
1-ethyl-4-(trifluoromethyl)benzene;hexane
CID 143348513
1-methyl-4-[4-(trifluoromethyl)phenyl]pyridin-1-ium iodide
CID 24799783
1-(ethoxymethyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]benzene
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CID 59630308

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2-[4-(trifluoromethyl)phenyl]pyridin-1-ium tetrafluoroborate?
The IUPAC name of 1-ethoxy-2-[4-(trifluoromethyl)phenyl]pyridin-1-ium tetrafluoroborate (CID 162406573) is 1-ethoxy-2-[4-(trifluoromethyl)phenyl]pyridin-1-ium tetrafluoroborate.
What is the SMILES notation for 1-ethoxy-2-[4-(trifluoromethyl)phenyl]pyridin-1-ium tetrafluoroborate?
The canonical SMILES for 1-ethoxy-2-[4-(trifluoromethyl)phenyl]pyridin-1-ium tetrafluoroborate is CCO[n+]1ccccc1-c1ccc(C(F)(F)F)cc1.F[B-](F)(F)F.
What is the InChIKey of 1-ethoxy-2-[4-(trifluoromethyl)phenyl]pyridin-1-ium tetrafluoroborate?
The InChIKey is ZOBDESBNMDRIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3NO.BF4/c1-2-19-18-10-4-3-5-13(18)11-6-8-12(9-7-11)14(15,16)17;2-1(3,4)5/h3-10H,2H2,1H3;/q+1;-1.
What are the key properties of 1-ethoxy-2-[4-(trifluoromethyl)phenyl]pyridin-1-ium tetrafluoroborate?
1-ethoxy-2-[4-(trifluoromethyl)phenyl]pyridin-1-ium tetrafluoroborate has a molecular weight of 355.06 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2-[4-(trifluoromethyl)phenyl]pyridin-1-ium tetrafluoroborate is sourced from PubChem (CID 162406573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).