2,2,3,4,4,4-hexafluorobutyl 11-pyridin-2-ylundecanoate bromide

C20H27BrF6NO2- — CID 21409997

IUPAC2,2,3,4,4,4-hexafluorobutyl 11-pyridin-2-ylundecanoate bromide
SMILESO=C(CCCCCCCCCCc1ccccn1)OCC(F)(F)C(F)C(F)(F)F.[Br-]
InChIInChI=1S/C20H27F6NO2.BrH/c21-18(20(24,25)26)19(22,23)15-29-17(28)13-8-6-4-2-1-3-5-7-11-16-12-9-10-14-27-16;/h9-10,12,14,18H,1-8,11,13,15H2;1H/p-1
InChIKeyWGRBCDULMXUINA-UHFFFAOYSA-M
MW507.33 g/mol
LogP3.22
Rot. Bonds14

About 2,2,3,4,4,4-hexafluorobutyl 11-pyridin-2-ylundecanoate bromide

2,2,3,4,4,4-hexafluorobutyl 11-pyridin-2-ylundecanoate bromide (PubChem CID 21409997) has the molecular formula C20H27BrF6NO2- and a molecular weight of 507.33 g/mol. Its IUPAC name is 2,2,3,4,4,4-hexafluorobutyl 11-pyridin-2-ylundecanoate bromide.

Molecular Properties

Compound Name2,2,3,4,4,4-hexafluorobutyl 11-pyridin-2-ylundecanoate bromide
PubChem CID21409997
Molecular FormulaC20H27BrF6NO2-
Molecular Weight507.33 g/mol
Exact Mass506.11
IUPAC Name2,2,3,4,4,4-hexafluorobutyl 11-pyridin-2-ylundecanoate bromide
SMILESO=C(CCCCCCCCCCc1ccccn1)OCC(F)(F)C(F)C(F)(F)F.[Br-]
InChIInChI=1S/C20H27F6NO2.BrH/c21-18(20(24,25)26)19(22,23)15-29-17(28)13-8-6-4-2-1-3-5-7-11-16-12-9-10-14-27-16;/h9-10,12,14,18H,1-8,11,13,15H2;1H/p-1
InChIKeyWGRBCDULMXUINA-UHFFFAOYSA-M
XLogP3.22
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.33
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 12-pyridin-2-yldodecanoate
CID 3298183
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CID 7109691
2-(14-pyridin-2-yltetradecyl)pyridine
CID 10594187
2-hydroxy-7-pyridin-2-ylheptanoic acid
CID 175122940
(9Z,12Z)-18-pyridin-2-yloctadeca-9,12-dienamide
CID 122703922
2-(7-phenylheptyl)pyridine
CID 54510986
9-pyridin-2-ylnonan-1-ol
CID 12680899
1-phenyl-5-pyridin-2-ylpentane-1-thione
CID 173093355
3-pyridin-2-ylpropyl benzoate
CID 13206388
pyridin-2-ylmethyl 5-oxooctadecanoate
CID 91700204
4-pyridin-2-yl-2-(2-pyridin-2-ylethyl)butanoic acid
CID 54563679
2-[6-(6-pyridin-2-ylhexoxy)hexyl]pyridine
CID 57198665

Frequently Asked Questions

What is the IUPAC name of 2,2,3,4,4,4-hexafluorobutyl 11-pyridin-2-ylundecanoate bromide?
The IUPAC name of 2,2,3,4,4,4-hexafluorobutyl 11-pyridin-2-ylundecanoate bromide (CID 21409997) is 2,2,3,4,4,4-hexafluorobutyl 11-pyridin-2-ylundecanoate bromide.
What is the SMILES notation for 2,2,3,4,4,4-hexafluorobutyl 11-pyridin-2-ylundecanoate bromide?
The canonical SMILES for 2,2,3,4,4,4-hexafluorobutyl 11-pyridin-2-ylundecanoate bromide is O=C(CCCCCCCCCCc1ccccn1)OCC(F)(F)C(F)C(F)(F)F.[Br-].
What is the InChIKey of 2,2,3,4,4,4-hexafluorobutyl 11-pyridin-2-ylundecanoate bromide?
The InChIKey is WGRBCDULMXUINA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H27F6NO2.BrH/c21-18(20(24,25)26)19(22,23)15-29-17(28)13-8-6-4-2-1-3-5-7-11-16-12-9-10-14-27-16;/h9-10,12,14,18H,1-8,11,13,15H2;1H/p-1.
What are the key properties of 2,2,3,4,4,4-hexafluorobutyl 11-pyridin-2-ylundecanoate bromide?
2,2,3,4,4,4-hexafluorobutyl 11-pyridin-2-ylundecanoate bromide has a molecular weight of 507.33 g/mol, XLogP of 3.22, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,4,4,4-hexafluorobutyl 11-pyridin-2-ylundecanoate bromide is sourced from PubChem (CID 21409997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).