[4-(5-butyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)nonanoate

C25H32F3NO2 — CID 139786550

IUPAC[4-(5-butyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)nonanoate
SMILESCCCCCCC(CC(=O)Oc1ccc(-c2ccc(CCCC)cn2)cc1)C(F)(F)F
InChIInChI=1S/C25H32F3NO2/c1-3-5-7-8-10-21(25(26,27)28)17-24(30)31-22-14-12-20(13-15-22)23-16-11-19(18-29-23)9-6-4-2/h11-16,18,21H,3-10,17H2,1-2H3
InChIKeyOXJHFXVLCCFCAI-UHFFFAOYSA-N
MW435.53 g/mol
LogP7.54
Rot. Bonds12

About [4-(5-butyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)nonanoate

[4-(5-butyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)nonanoate (PubChem CID 139786550) has the molecular formula C25H32F3NO2 and a molecular weight of 435.53 g/mol. Its IUPAC name is [4-(5-butyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)nonanoate.

Molecular Properties

Compound Name[4-(5-butyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)nonanoate
PubChem CID139786550
Molecular FormulaC25H32F3NO2
Molecular Weight435.53 g/mol
Exact Mass435.24
IUPAC Name[4-(5-butyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)nonanoate
SMILESCCCCCCC(CC(=O)Oc1ccc(-c2ccc(CCCC)cn2)cc1)C(F)(F)F
InChIInChI=1S/C25H32F3NO2/c1-3-5-7-8-10-21(25(26,27)28)17-24(30)31-22-14-12-20(13-15-22)23-16-11-19(18-29-23)9-6-4-2/h11-16,18,21H,3-10,17H2,1-2H3
InChIKeyOXJHFXVLCCFCAI-UHFFFAOYSA-N
XLogP7.54
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-octyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)heptanoate
CID 139786540
[4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate
CID 18954347
[4-(5-pentyl-2-pyridinyl)phenyl] pentanoate
CID 70428715
3-(trifluoromethyl)nonyl 4-(5-butyl-2-pyridinyl)benzoate
CID 139786470
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] 2-fluoro-4-heptylbenzoate
CID 19858958
(4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate
CID 3941516
5-dodecyl-2-(4-octoxyphenyl)pyridine
CID 139626618
[4-(5-octyl-2-pyridinyl)phenyl] 4-ethyl-2-fluorobenzoate
CID 19858939
[4-[4-(5-hexyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3,7-dimethyloctanoate
CID 88646410
[4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate
CID 139639790

Frequently Asked Questions

What is the IUPAC name of [4-(5-butyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)nonanoate?
The IUPAC name of [4-(5-butyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)nonanoate (CID 139786550) is [4-(5-butyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)nonanoate.
What is the SMILES notation for [4-(5-butyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)nonanoate?
The canonical SMILES for [4-(5-butyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)nonanoate is CCCCCCC(CC(=O)Oc1ccc(-c2ccc(CCCC)cn2)cc1)C(F)(F)F.
What is the InChIKey of [4-(5-butyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)nonanoate?
The InChIKey is OXJHFXVLCCFCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3NO2/c1-3-5-7-8-10-21(25(26,27)28)17-24(30)31-22-14-12-20(13-15-22)23-16-11-19(18-29-23)9-6-4-2/h11-16,18,21H,3-10,17H2,1-2H3.
What are the key properties of [4-(5-butyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)nonanoate?
[4-(5-butyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)nonanoate has a molecular weight of 435.53 g/mol, XLogP of 7.54, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-butyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)nonanoate is sourced from PubChem (CID 139786550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).