2-butoxy-2,3,5-trifluoro-1H-pyridine

C9H12F3NO — CID 67626485

IUPAC2-butoxy-2,3,5-trifluoro-1H-pyridine
SMILESCCCCOC1(F)NC=C(F)C=C1F
InChIInChI=1S/C9H12F3NO/c1-2-3-4-14-9(12)8(11)5-7(10)6-13-9/h5-6,13H,2-4H2,1H3
InChIKeyYCDNOHSNCWVYNA-UHFFFAOYSA-N
MW207.19 g/mol
LogP2.69
Rot. Bonds4

About 2-butoxy-2,3,5-trifluoro-1H-pyridine

2-butoxy-2,3,5-trifluoro-1H-pyridine (PubChem CID 67626485) has the molecular formula C9H12F3NO and a molecular weight of 207.19 g/mol. Its IUPAC name is 2-butoxy-2,3,5-trifluoro-1H-pyridine.

Molecular Properties

Compound Name2-butoxy-2,3,5-trifluoro-1H-pyridine
PubChem CID67626485
Molecular FormulaC9H12F3NO
Molecular Weight207.19 g/mol
Exact Mass207.09
IUPAC Name2-butoxy-2,3,5-trifluoro-1H-pyridine
SMILESCCCCOC1(F)NC=C(F)C=C1F
InChIInChI=1S/C9H12F3NO/c1-2-3-4-14-9(12)8(11)5-7(10)6-13-9/h5-6,13H,2-4H2,1H3
InChIKeyYCDNOHSNCWVYNA-UHFFFAOYSA-N
XLogP2.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-2,3,5-trifluoro-1H-pyridine?
The IUPAC name of 2-butoxy-2,3,5-trifluoro-1H-pyridine (CID 67626485) is 2-butoxy-2,3,5-trifluoro-1H-pyridine.
What is the SMILES notation for 2-butoxy-2,3,5-trifluoro-1H-pyridine?
The canonical SMILES for 2-butoxy-2,3,5-trifluoro-1H-pyridine is CCCCOC1(F)NC=C(F)C=C1F.
What is the InChIKey of 2-butoxy-2,3,5-trifluoro-1H-pyridine?
The InChIKey is YCDNOHSNCWVYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO/c1-2-3-4-14-9(12)8(11)5-7(10)6-13-9/h5-6,13H,2-4H2,1H3.
What are the key properties of 2-butoxy-2,3,5-trifluoro-1H-pyridine?
2-butoxy-2,3,5-trifluoro-1H-pyridine has a molecular weight of 207.19 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-2,3,5-trifluoro-1H-pyridine is sourced from PubChem (CID 67626485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).