1-(1,1-difluoro-2-methylpropyl)-2H-pyridine-6-carboxylic acid

C10H13F2NO2 — CID 69462511

IUPAC1-(1,1-difluoro-2-methylpropyl)-2H-pyridine-6-carboxylic acid
SMILESCC(C)C(F)(F)N1CC=CC=C1C(=O)O
InChIInChI=1S/C10H13F2NO2/c1-7(2)10(11,12)13-6-4-3-5-8(13)9(14)15/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyDDBQVIUMEGIHLG-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.08
Rot. Bonds3

About 1-(1,1-difluoro-2-methylpropyl)-2H-pyridine-6-carboxylic acid

1-(1,1-difluoro-2-methylpropyl)-2H-pyridine-6-carboxylic acid (PubChem CID 69462511) has the molecular formula C10H13F2NO2 and a molecular weight of 217.22 g/mol. Its IUPAC name is 1-(1,1-difluoro-2-methylpropyl)-2H-pyridine-6-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-difluoro-2-methylpropyl)-2H-pyridine-6-carboxylic acid
PubChem CID69462511
Molecular FormulaC10H13F2NO2
Molecular Weight217.22 g/mol
Exact Mass217.09
IUPAC Name1-(1,1-difluoro-2-methylpropyl)-2H-pyridine-6-carboxylic acid
SMILESCC(C)C(F)(F)N1CC=CC=C1C(=O)O
InChIInChI=1S/C10H13F2NO2/c1-7(2)10(11,12)13-6-4-3-5-8(13)9(14)15/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyDDBQVIUMEGIHLG-UHFFFAOYSA-N
XLogP2.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoro-2-methylpropyl)-2H-pyridine-6-carboxylic acid?
The IUPAC name of 1-(1,1-difluoro-2-methylpropyl)-2H-pyridine-6-carboxylic acid (CID 69462511) is 1-(1,1-difluoro-2-methylpropyl)-2H-pyridine-6-carboxylic acid.
What is the SMILES notation for 1-(1,1-difluoro-2-methylpropyl)-2H-pyridine-6-carboxylic acid?
The canonical SMILES for 1-(1,1-difluoro-2-methylpropyl)-2H-pyridine-6-carboxylic acid is CC(C)C(F)(F)N1CC=CC=C1C(=O)O.
What is the InChIKey of 1-(1,1-difluoro-2-methylpropyl)-2H-pyridine-6-carboxylic acid?
The InChIKey is DDBQVIUMEGIHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NO2/c1-7(2)10(11,12)13-6-4-3-5-8(13)9(14)15/h3-5,7H,6H2,1-2H3,(H,14,15).
What are the key properties of 1-(1,1-difluoro-2-methylpropyl)-2H-pyridine-6-carboxylic acid?
1-(1,1-difluoro-2-methylpropyl)-2H-pyridine-6-carboxylic acid has a molecular weight of 217.22 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoro-2-methylpropyl)-2H-pyridine-6-carboxylic acid is sourced from PubChem (CID 69462511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).