2-(3,3-dimethylbut-1-ynyl)-5-(3-methoxycyclobutyl)oxy-4-(trifluoromethyl)pyridine

C17H20F3NO2 — CID 142386312

IUPAC2-(3,3-dimethylbut-1-ynyl)-5-(3-methoxycyclobutyl)oxy-4-(trifluoromethyl)pyridine
SMILESCOC1CC(Oc2cnc(C#CC(C)(C)C)cc2C(F)(F)F)C1
InChIInChI=1S/C17H20F3NO2/c1-16(2,3)6-5-11-7-14(17(18,19)20)15(10-21-11)23-13-8-12(9-13)22-4/h7,10,12-13H,8-9H2,1-4H3
InChIKeyNZYGGVIOFUNMHF-UHFFFAOYSA-N
MW327.35 g/mol
LogP4.05
Rot. Bonds3

About 2-(3,3-dimethylbut-1-ynyl)-5-(3-methoxycyclobutyl)oxy-4-(trifluoromethyl)pyridine

2-(3,3-dimethylbut-1-ynyl)-5-(3-methoxycyclobutyl)oxy-4-(trifluoromethyl)pyridine (PubChem CID 142386312) has the molecular formula C17H20F3NO2 and a molecular weight of 327.35 g/mol. Its IUPAC name is 2-(3,3-dimethylbut-1-ynyl)-5-(3-methoxycyclobutyl)oxy-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-(3,3-dimethylbut-1-ynyl)-5-(3-methoxycyclobutyl)oxy-4-(trifluoromethyl)pyridine
PubChem CID142386312
Molecular FormulaC17H20F3NO2
Molecular Weight327.35 g/mol
Exact Mass327.14
IUPAC Name2-(3,3-dimethylbut-1-ynyl)-5-(3-methoxycyclobutyl)oxy-4-(trifluoromethyl)pyridine
SMILESCOC1CC(Oc2cnc(C#CC(C)(C)C)cc2C(F)(F)F)C1
InChIInChI=1S/C17H20F3NO2/c1-16(2,3)6-5-11-7-14(17(18,19)20)15(10-21-11)23-13-8-12(9-13)22-4/h7,10,12-13H,8-9H2,1-4H3
InChIKeyNZYGGVIOFUNMHF-UHFFFAOYSA-N
XLogP4.05
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbut-1-ynyl)-5-(3-methoxycyclobutyl)oxy-4-(trifluoromethyl)pyridine?
The IUPAC name of 2-(3,3-dimethylbut-1-ynyl)-5-(3-methoxycyclobutyl)oxy-4-(trifluoromethyl)pyridine (CID 142386312) is 2-(3,3-dimethylbut-1-ynyl)-5-(3-methoxycyclobutyl)oxy-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-(3,3-dimethylbut-1-ynyl)-5-(3-methoxycyclobutyl)oxy-4-(trifluoromethyl)pyridine?
The canonical SMILES for 2-(3,3-dimethylbut-1-ynyl)-5-(3-methoxycyclobutyl)oxy-4-(trifluoromethyl)pyridine is COC1CC(Oc2cnc(C#CC(C)(C)C)cc2C(F)(F)F)C1.
What is the InChIKey of 2-(3,3-dimethylbut-1-ynyl)-5-(3-methoxycyclobutyl)oxy-4-(trifluoromethyl)pyridine?
The InChIKey is NZYGGVIOFUNMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO2/c1-16(2,3)6-5-11-7-14(17(18,19)20)15(10-21-11)23-13-8-12(9-13)22-4/h7,10,12-13H,8-9H2,1-4H3.
What are the key properties of 2-(3,3-dimethylbut-1-ynyl)-5-(3-methoxycyclobutyl)oxy-4-(trifluoromethyl)pyridine?
2-(3,3-dimethylbut-1-ynyl)-5-(3-methoxycyclobutyl)oxy-4-(trifluoromethyl)pyridine has a molecular weight of 327.35 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbut-1-ynyl)-5-(3-methoxycyclobutyl)oxy-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 142386312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).