3-(trifluoromethyl)nonyl 4-(5-butyl-2-pyridinyl)benzoate

C26H34F3NO2 — CID 139786470

IUPAC3-(trifluoromethyl)nonyl 4-(5-butyl-2-pyridinyl)benzoate
SMILESCCCCCCC(CCOC(=O)c1ccc(-c2ccc(CCCC)cn2)cc1)C(F)(F)F
InChIInChI=1S/C26H34F3NO2/c1-3-5-7-8-10-23(26(27,28)29)17-18-32-25(31)22-14-12-21(13-15-22)24-16-11-20(19-30-24)9-6-4-2/h11-16,19,23H,3-10,17-18H2,1-2H3
InChIKeyOJHUHSJZHFDYMZ-UHFFFAOYSA-N
MW449.56 g/mol
LogP7.79
Rot. Bonds13

About 3-(trifluoromethyl)nonyl 4-(5-butyl-2-pyridinyl)benzoate

3-(trifluoromethyl)nonyl 4-(5-butyl-2-pyridinyl)benzoate (PubChem CID 139786470) has the molecular formula C26H34F3NO2 and a molecular weight of 449.56 g/mol. Its IUPAC name is 3-(trifluoromethyl)nonyl 4-(5-butyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Name3-(trifluoromethyl)nonyl 4-(5-butyl-2-pyridinyl)benzoate
PubChem CID139786470
Molecular FormulaC26H34F3NO2
Molecular Weight449.56 g/mol
Exact Mass449.25
IUPAC Name3-(trifluoromethyl)nonyl 4-(5-butyl-2-pyridinyl)benzoate
SMILESCCCCCCC(CCOC(=O)c1ccc(-c2ccc(CCCC)cn2)cc1)C(F)(F)F
InChIInChI=1S/C26H34F3NO2/c1-3-5-7-8-10-23(26(27,28)29)17-18-32-25(31)22-14-12-21(13-15-22)24-16-11-20(19-30-24)9-6-4-2/h11-16,19,23H,3-10,17-18H2,1-2H3
InChIKeyOJHUHSJZHFDYMZ-UHFFFAOYSA-N
XLogP7.79
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 57.79
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

3-(trifluoromethyl)nonyl 4-(5-heptyl-2-pyridinyl)benzoate;3-(trifluoromethyl)nonyl 4-(5-hexyl-2-pyridinyl)benzoate
CID 161170557
3-(trifluoromethyl)nonyl 4-(5-decyl-2-pyridinyl)benzoate
CID 139786514
[4-(5-butyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)nonanoate
CID 139786550
2-methylbutyl 4-(5-octyl-2-pyridinyl)benzoate
CID 14070042
7-(1,1,1-trifluoropropan-2-yloxy)heptyl 4-[6-(4-dodecylphenyl)-3-pyridinyl]benzoate
CID 139802632
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexylphenyl)-2-pyridinyl]benzoate
CID 139802609
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-tetradecylphenyl)-2-pyridinyl]benzoate
CID 139802703
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-dodecylphenyl)-3-pyridinyl]benzoate
CID 139802770
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-decylphenyl)-3-pyridinyl]benzoate
CID 139802708
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-butylphenyl)-3-pyridinyl]benzoate
CID 139802712
[4-(5-octyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)heptanoate
CID 139786540
(4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
CID 3539341

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)nonyl 4-(5-butyl-2-pyridinyl)benzoate?
The IUPAC name of 3-(trifluoromethyl)nonyl 4-(5-butyl-2-pyridinyl)benzoate (CID 139786470) is 3-(trifluoromethyl)nonyl 4-(5-butyl-2-pyridinyl)benzoate.
What is the SMILES notation for 3-(trifluoromethyl)nonyl 4-(5-butyl-2-pyridinyl)benzoate?
The canonical SMILES for 3-(trifluoromethyl)nonyl 4-(5-butyl-2-pyridinyl)benzoate is CCCCCCC(CCOC(=O)c1ccc(-c2ccc(CCCC)cn2)cc1)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethyl)nonyl 4-(5-butyl-2-pyridinyl)benzoate?
The InChIKey is OJHUHSJZHFDYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3NO2/c1-3-5-7-8-10-23(26(27,28)29)17-18-32-25(31)22-14-12-21(13-15-22)24-16-11-20(19-30-24)9-6-4-2/h11-16,19,23H,3-10,17-18H2,1-2H3.
What are the key properties of 3-(trifluoromethyl)nonyl 4-(5-butyl-2-pyridinyl)benzoate?
3-(trifluoromethyl)nonyl 4-(5-butyl-2-pyridinyl)benzoate has a molecular weight of 449.56 g/mol, XLogP of 7.79, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)nonyl 4-(5-butyl-2-pyridinyl)benzoate is sourced from PubChem (CID 139786470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).