N-pyridin-1-ium-1-yl-4-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzamide

C17H11F10N2O3+ — CID 164929070

IUPACN-pyridin-1-ium-1-yl-4-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzamide
SMILESO=C(N[n+]1ccccc1)c1ccc(OC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C17H10F10N2O3/c18-13(32-17(26,27)15(21,22)16(23,24)25)14(19,20)31-11-6-4-10(5-7-11)12(30)28-29-8-2-1-3-9-29/h1-9,13H/p+1
InChIKeyKTDZUGZSIIZHRD-UHFFFAOYSA-O
MW481.27 g/mol
LogP4.43
Rot. Bonds8

About N-pyridin-1-ium-1-yl-4-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzamide

N-pyridin-1-ium-1-yl-4-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzamide (PubChem CID 164929070) has the molecular formula C17H11F10N2O3+ and a molecular weight of 481.27 g/mol. Its IUPAC name is N-pyridin-1-ium-1-yl-4-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzamide.

Molecular Properties

Compound NameN-pyridin-1-ium-1-yl-4-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzamide
PubChem CID164929070
Molecular FormulaC17H11F10N2O3+
Molecular Weight481.27 g/mol
Exact Mass481.06
IUPAC NameN-pyridin-1-ium-1-yl-4-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzamide
SMILESO=C(N[n+]1ccccc1)c1ccc(OC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C17H10F10N2O3/c18-13(32-17(26,27)15(21,22)16(23,24)25)14(19,20)31-11-6-4-10(5-7-11)12(30)28-29-8-2-1-3-9-29/h1-9,13H/p+1
InChIKeyKTDZUGZSIIZHRD-UHFFFAOYSA-O
XLogP4.43
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.27
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzaldehyde
CID 14618892
N-(3-methylimidazol-3-ium-1-yl)-6-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]naphthalene-2-carboxamide
CID 166006192
[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl] N-pyridin-1-ium-1-ylcarbamate
CID 156761563
N-pyrazin-1-ium-1-yl-6-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]naphthalene-2-carboximidate
CID 167617746
2,2,3,3,4,4,4-heptafluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
CID 146008869
2-bromo-1-[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone
CID 122360984
N-(1,3-thiazol-3-ium-3-yl)-4-[4-(trifluoromethoxy)phenyl]benzamide
CID 166006238
2-[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]phenoxy]ethanol
CID 90123295
4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoic acid
CID 56628976
1,1-dichloro-3-[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]urea
CID 150748942
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(trifluoromethoxy)benzamide
CID 71796851
2,2-dimethyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-one
CID 146008854

Frequently Asked Questions

What is the IUPAC name of N-pyridin-1-ium-1-yl-4-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzamide?
The IUPAC name of N-pyridin-1-ium-1-yl-4-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzamide (CID 164929070) is N-pyridin-1-ium-1-yl-4-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzamide.
What is the SMILES notation for N-pyridin-1-ium-1-yl-4-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzamide?
The canonical SMILES for N-pyridin-1-ium-1-yl-4-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzamide is O=C(N[n+]1ccccc1)c1ccc(OC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of N-pyridin-1-ium-1-yl-4-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzamide?
The InChIKey is KTDZUGZSIIZHRD-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H10F10N2O3/c18-13(32-17(26,27)15(21,22)16(23,24)25)14(19,20)31-11-6-4-10(5-7-11)12(30)28-29-8-2-1-3-9-29/h1-9,13H/p+1.
What are the key properties of N-pyridin-1-ium-1-yl-4-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzamide?
N-pyridin-1-ium-1-yl-4-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzamide has a molecular weight of 481.27 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridin-1-ium-1-yl-4-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzamide is sourced from PubChem (CID 164929070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).