2-chloro-6-(2,2-dimethylpropylamino)-5-fluoropyridine-3-carbonitrile

C11H13ClFN3 — CID 86588798

IUPAC2-chloro-6-(2,2-dimethylpropylamino)-5-fluoropyridine-3-carbonitrile
SMILESCC(C)(C)CNc1nc(Cl)c(C#N)cc1F
InChIInChI=1S/C11H13ClFN3/c1-11(2,3)6-15-10-8(13)4-7(5-14)9(12)16-10/h4H,6H2,1-3H3,(H,15,16)
InChIKeyIBKKZHDEHVVGBN-UHFFFAOYSA-N
MW241.70 g/mol
LogP3.20
Rot. Bonds2

About 2-chloro-6-(2,2-dimethylpropylamino)-5-fluoropyridine-3-carbonitrile

2-chloro-6-(2,2-dimethylpropylamino)-5-fluoropyridine-3-carbonitrile (PubChem CID 86588798) has the molecular formula C11H13ClFN3 and a molecular weight of 241.70 g/mol. Its IUPAC name is 2-chloro-6-(2,2-dimethylpropylamino)-5-fluoropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-(2,2-dimethylpropylamino)-5-fluoropyridine-3-carbonitrile
PubChem CID86588798
Molecular FormulaC11H13ClFN3
Molecular Weight241.70 g/mol
Exact Mass241.08
IUPAC Name2-chloro-6-(2,2-dimethylpropylamino)-5-fluoropyridine-3-carbonitrile
SMILESCC(C)(C)CNc1nc(Cl)c(C#N)cc1F
InChIInChI=1S/C11H13ClFN3/c1-11(2,3)6-15-10-8(13)4-7(5-14)9(12)16-10/h4H,6H2,1-3H3,(H,15,16)
InChIKeyIBKKZHDEHVVGBN-UHFFFAOYSA-N
XLogP3.20
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.70
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2,2-dimethylpropylamino)-5-fluoropyridine-3-carbonitrile?
The IUPAC name of 2-chloro-6-(2,2-dimethylpropylamino)-5-fluoropyridine-3-carbonitrile (CID 86588798) is 2-chloro-6-(2,2-dimethylpropylamino)-5-fluoropyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-6-(2,2-dimethylpropylamino)-5-fluoropyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-6-(2,2-dimethylpropylamino)-5-fluoropyridine-3-carbonitrile is CC(C)(C)CNc1nc(Cl)c(C#N)cc1F.
What is the InChIKey of 2-chloro-6-(2,2-dimethylpropylamino)-5-fluoropyridine-3-carbonitrile?
The InChIKey is IBKKZHDEHVVGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFN3/c1-11(2,3)6-15-10-8(13)4-7(5-14)9(12)16-10/h4H,6H2,1-3H3,(H,15,16).
What are the key properties of 2-chloro-6-(2,2-dimethylpropylamino)-5-fluoropyridine-3-carbonitrile?
2-chloro-6-(2,2-dimethylpropylamino)-5-fluoropyridine-3-carbonitrile has a molecular weight of 241.70 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2,2-dimethylpropylamino)-5-fluoropyridine-3-carbonitrile is sourced from PubChem (CID 86588798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).