1,1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecan-7-ylazanium

C13H3F27N+ — CID 22348802

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecan-7-ylazanium
SMILES[NH3+]C(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H2F27N/c14-1(15,5(22,23)9(30,31)12(35,36)37)3(18,19)7(26,27)11(34,41)8(28,29)4(20,21)2(16,17)6(24,25)10(32,33)13(38,39)40/h41H2/p+1
InChIKeyQYFIZICMNIZWCQ-UHFFFAOYSA-O
MW686.12 g/mol
LogP7.37
Rot. Bonds10

About 1,1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecan-7-ylazanium

1,1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecan-7-ylazanium (PubChem CID 22348802) has the molecular formula C13H3F27N+ and a molecular weight of 686.12 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecan-7-ylazanium.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecan-7-ylazanium
PubChem CID22348802
Molecular FormulaC13H3F27N+
Molecular Weight686.12 g/mol
Exact Mass685.98
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecan-7-ylazanium
SMILES[NH3+]C(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H2F27N/c14-1(15,5(22,23)9(30,31)12(35,36)37)3(18,19)7(26,27)11(34,41)8(28,29)4(20,21)2(16,17)6(24,25)10(32,33)13(38,39)40/h41H2/p+1
InChIKeyQYFIZICMNIZWCQ-UHFFFAOYSA-O
XLogP7.37
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.12
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1,1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecan-7-ylazanium with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecan-7-ylazanium?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecan-7-ylazanium (CID 22348802) is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecan-7-ylazanium.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecan-7-ylazanium?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecan-7-ylazanium is [NH3+]C(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(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 1,1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecan-7-ylazanium?
The InChIKey is QYFIZICMNIZWCQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H2F27N/c14-1(15,5(22,23)9(30,31)12(35,36)37)3(18,19)7(26,27)11(34,41)8(28,29)4(20,21)2(16,17)6(24,25)10(32,33)13(38,39)40/h41H2/p+1.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecan-7-ylazanium?
1,1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecan-7-ylazanium has a molecular weight of 686.12 g/mol, XLogP of 7.37, 10 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecan-7-ylazanium is sourced from PubChem (CID 22348802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).