4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-N,N-dimethyl-3-[methyl(propyl)amino]benzamide

C22H19F17N2O2 — CID 87315434

IUPAC4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-N,N-dimethyl-3-[methyl(propyl)amino]benzamide
SMILESCCCN(C)c1cc(C(=O)N(C)C)ccc1OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H19F17N2O2/c1-5-8-41(4)11-9-10(15(42)40(2)3)6-7-12(11)43-14(24)13(23)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h6-7,9H,5,8H2,1-4H3
InChIKeyWNAZQHAQTURSMM-UHFFFAOYSA-N
MW666.37 g/mol
LogP8.10
Rot. Bonds12

About 4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-N,N-dimethyl-3-[methyl(propyl)amino]benzamide

4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-N,N-dimethyl-3-[methyl(propyl)amino]benzamide (PubChem CID 87315434) has the molecular formula C22H19F17N2O2 and a molecular weight of 666.37 g/mol. Its IUPAC name is 4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-N,N-dimethyl-3-[methyl(propyl)amino]benzamide.

Molecular Properties

Compound Name4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-N,N-dimethyl-3-[methyl(propyl)amino]benzamide
PubChem CID87315434
Molecular FormulaC22H19F17N2O2
Molecular Weight666.37 g/mol
Exact Mass666.12
IUPAC Name4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-N,N-dimethyl-3-[methyl(propyl)amino]benzamide
SMILESCCCN(C)c1cc(C(=O)N(C)C)ccc1OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H19F17N2O2/c1-5-8-41(4)11-9-10(15(42)40(2)3)6-7-12(11)43-14(24)13(23)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h6-7,9H,5,8H2,1-4H3
InChIKeyWNAZQHAQTURSMM-UHFFFAOYSA-N
XLogP8.10
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.37
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-N,N-dimethyl-3-[methyl(propyl)amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-N,N-dimethyl-3-[methyl(propyl)amino]benzamide?
The IUPAC name of 4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-N,N-dimethyl-3-[methyl(propyl)amino]benzamide (CID 87315434) is 4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-N,N-dimethyl-3-[methyl(propyl)amino]benzamide.
What is the SMILES notation for 4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-N,N-dimethyl-3-[methyl(propyl)amino]benzamide?
The canonical SMILES for 4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-N,N-dimethyl-3-[methyl(propyl)amino]benzamide is CCCN(C)c1cc(C(=O)N(C)C)ccc1OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-N,N-dimethyl-3-[methyl(propyl)amino]benzamide?
The InChIKey is WNAZQHAQTURSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F17N2O2/c1-5-8-41(4)11-9-10(15(42)40(2)3)6-7-12(11)43-14(24)13(23)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h6-7,9H,5,8H2,1-4H3.
What are the key properties of 4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-N,N-dimethyl-3-[methyl(propyl)amino]benzamide?
4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-N,N-dimethyl-3-[methyl(propyl)amino]benzamide has a molecular weight of 666.37 g/mol, XLogP of 8.10, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-N,N-dimethyl-3-[methyl(propyl)amino]benzamide is sourced from PubChem (CID 87315434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).