5-butoxy-2,6-bis(trifluoromethyl)-1,2-dihydropyridine

C11H13F6NO — CID 122535752

IUPAC5-butoxy-2,6-bis(trifluoromethyl)-1,2-dihydropyridine
SMILESCCCCOC1=C(C(F)(F)F)NC(C(F)(F)F)C=C1
InChIInChI=1S/C11H13F6NO/c1-2-3-6-19-7-4-5-8(10(12,13)14)18-9(7)11(15,16)17/h4-5,8,18H,2-3,6H2,1H3
InChIKeyVCKVKNURYPDTBP-UHFFFAOYSA-N
MW289.22 g/mol
LogP3.67
Rot. Bonds4

About 5-butoxy-2,6-bis(trifluoromethyl)-1,2-dihydropyridine

5-butoxy-2,6-bis(trifluoromethyl)-1,2-dihydropyridine (PubChem CID 122535752) has the molecular formula C11H13F6NO and a molecular weight of 289.22 g/mol. Its IUPAC name is 5-butoxy-2,6-bis(trifluoromethyl)-1,2-dihydropyridine.

Molecular Properties

Compound Name5-butoxy-2,6-bis(trifluoromethyl)-1,2-dihydropyridine
PubChem CID122535752
Molecular FormulaC11H13F6NO
Molecular Weight289.22 g/mol
Exact Mass289.09
IUPAC Name5-butoxy-2,6-bis(trifluoromethyl)-1,2-dihydropyridine
SMILESCCCCOC1=C(C(F)(F)F)NC(C(F)(F)F)C=C1
InChIInChI=1S/C11H13F6NO/c1-2-3-6-19-7-4-5-8(10(12,13)14)18-9(7)11(15,16)17/h4-5,8,18H,2-3,6H2,1H3
InChIKeyVCKVKNURYPDTBP-UHFFFAOYSA-N
XLogP3.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2,6-bis(trifluoromethyl)-1,2-dihydropyridine?
The IUPAC name of 5-butoxy-2,6-bis(trifluoromethyl)-1,2-dihydropyridine (CID 122535752) is 5-butoxy-2,6-bis(trifluoromethyl)-1,2-dihydropyridine.
What is the SMILES notation for 5-butoxy-2,6-bis(trifluoromethyl)-1,2-dihydropyridine?
The canonical SMILES for 5-butoxy-2,6-bis(trifluoromethyl)-1,2-dihydropyridine is CCCCOC1=C(C(F)(F)F)NC(C(F)(F)F)C=C1.
What is the InChIKey of 5-butoxy-2,6-bis(trifluoromethyl)-1,2-dihydropyridine?
The InChIKey is VCKVKNURYPDTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F6NO/c1-2-3-6-19-7-4-5-8(10(12,13)14)18-9(7)11(15,16)17/h4-5,8,18H,2-3,6H2,1H3.
What are the key properties of 5-butoxy-2,6-bis(trifluoromethyl)-1,2-dihydropyridine?
5-butoxy-2,6-bis(trifluoromethyl)-1,2-dihydropyridine has a molecular weight of 289.22 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2,6-bis(trifluoromethyl)-1,2-dihydropyridine is sourced from PubChem (CID 122535752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).