6-but-1-ynyl-2-(fluoromethyl)-1-methyl-2H-pyridine

C11H14FN — CID 69376464

IUPAC6-but-1-ynyl-2-(fluoromethyl)-1-methyl-2H-pyridine
SMILESCCC#CC1=CC=CC(CF)N1C
InChIInChI=1S/C11H14FN/c1-3-4-6-10-7-5-8-11(9-12)13(10)2/h5,7-8,11H,3,9H2,1-2H3
InChIKeyDFMSLBQXKSHLQO-UHFFFAOYSA-N
MW179.24 g/mol
LogP2.12
Rot. Bonds1

About 6-but-1-ynyl-2-(fluoromethyl)-1-methyl-2H-pyridine

6-but-1-ynyl-2-(fluoromethyl)-1-methyl-2H-pyridine (PubChem CID 69376464) has the molecular formula C11H14FN and a molecular weight of 179.24 g/mol. Its IUPAC name is 6-but-1-ynyl-2-(fluoromethyl)-1-methyl-2H-pyridine.

Molecular Properties

Compound Name6-but-1-ynyl-2-(fluoromethyl)-1-methyl-2H-pyridine
PubChem CID69376464
Molecular FormulaC11H14FN
Molecular Weight179.24 g/mol
Exact Mass179.11
IUPAC Name6-but-1-ynyl-2-(fluoromethyl)-1-methyl-2H-pyridine
SMILESCCC#CC1=CC=CC(CF)N1C
InChIInChI=1S/C11H14FN/c1-3-4-6-10-7-5-8-11(9-12)13(10)2/h5,7-8,11H,3,9H2,1-2H3
InChIKeyDFMSLBQXKSHLQO-UHFFFAOYSA-N
XLogP2.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 6-but-1-ynyl-2-(fluoromethyl)-1-methyl-2H-pyridine?
The IUPAC name of 6-but-1-ynyl-2-(fluoromethyl)-1-methyl-2H-pyridine (CID 69376464) is 6-but-1-ynyl-2-(fluoromethyl)-1-methyl-2H-pyridine.
What is the SMILES notation for 6-but-1-ynyl-2-(fluoromethyl)-1-methyl-2H-pyridine?
The canonical SMILES for 6-but-1-ynyl-2-(fluoromethyl)-1-methyl-2H-pyridine is CCC#CC1=CC=CC(CF)N1C.
What is the InChIKey of 6-but-1-ynyl-2-(fluoromethyl)-1-methyl-2H-pyridine?
The InChIKey is DFMSLBQXKSHLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN/c1-3-4-6-10-7-5-8-11(9-12)13(10)2/h5,7-8,11H,3,9H2,1-2H3.
What are the key properties of 6-but-1-ynyl-2-(fluoromethyl)-1-methyl-2H-pyridine?
6-but-1-ynyl-2-(fluoromethyl)-1-methyl-2H-pyridine has a molecular weight of 179.24 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-1-ynyl-2-(fluoromethyl)-1-methyl-2H-pyridine is sourced from PubChem (CID 69376464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).