3-[[4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzoyl]amino]propyl-trimethylazanium iodide

C22H20F17IN2O2 — CID 138396486

IUPAC3-[[4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzoyl]amino]propyl-trimethylazanium iodide
SMILESC[N+](C)(C)CCCNC(=O)c1ccc(OC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)cc1.[I-]
InChIInChI=1S/C22H19F17N2O2.HI/c1-41(2,3)10-4-9-40-15(42)11-5-7-12(8-6-11)43-14(18(25,26)27)13(16(23,19(28,29)30)20(31,32)33)17(24,21(34,35)36)22(37,38)39;/h5-8H,4,9-10H2,1-3H3;1H
InChIKeyKWTDUEMEIALFQP-UHFFFAOYSA-N
MW794.28 g/mol
LogP4.38
Rot. Bonds9

About 3-[[4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzoyl]amino]propyl-trimethylazanium iodide

3-[[4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzoyl]amino]propyl-trimethylazanium iodide (PubChem CID 138396486) has the molecular formula C22H20F17IN2O2 and a molecular weight of 794.28 g/mol. Its IUPAC name is 3-[[4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzoyl]amino]propyl-trimethylazanium iodide.

Molecular Properties

Compound Name3-[[4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzoyl]amino]propyl-trimethylazanium iodide
PubChem CID138396486
Molecular FormulaC22H20F17IN2O2
Molecular Weight794.28 g/mol
Exact Mass794.03
IUPAC Name3-[[4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzoyl]amino]propyl-trimethylazanium iodide
SMILESC[N+](C)(C)CCCNC(=O)c1ccc(OC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)cc1.[I-]
InChIInChI=1S/C22H19F17N2O2.HI/c1-41(2,3)10-4-9-40-15(42)11-5-7-12(8-6-11)43-14(18(25,26)27)13(16(23,19(28,29)30)20(31,32)33)17(24,21(34,35)36)22(37,38)39;/h5-8H,4,9-10H2,1-3H3;1H
InChIKeyKWTDUEMEIALFQP-UHFFFAOYSA-N
XLogP4.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500794.28
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[[4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzoyl]amino]propyl-trimethylazanium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzoyl]amino]propyl-trimethylazanium iodide?
The IUPAC name of 3-[[4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzoyl]amino]propyl-trimethylazanium iodide (CID 138396486) is 3-[[4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzoyl]amino]propyl-trimethylazanium iodide.
What is the SMILES notation for 3-[[4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzoyl]amino]propyl-trimethylazanium iodide?
The canonical SMILES for 3-[[4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzoyl]amino]propyl-trimethylazanium iodide is C[N+](C)(C)CCCNC(=O)c1ccc(OC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)cc1.[I-].
What is the InChIKey of 3-[[4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzoyl]amino]propyl-trimethylazanium iodide?
The InChIKey is KWTDUEMEIALFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F17N2O2.HI/c1-41(2,3)10-4-9-40-15(42)11-5-7-12(8-6-11)43-14(18(25,26)27)13(16(23,19(28,29)30)20(31,32)33)17(24,21(34,35)36)22(37,38)39;/h5-8H,4,9-10H2,1-3H3;1H.
What are the key properties of 3-[[4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzoyl]amino]propyl-trimethylazanium iodide?
3-[[4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzoyl]amino]propyl-trimethylazanium iodide has a molecular weight of 794.28 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzoyl]amino]propyl-trimethylazanium iodide is sourced from PubChem (CID 138396486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).