2-butan-2-yl-6-fluoro-3-methyl-3,4-dihydropyridine

C10H16FN — CID 138581069

IUPAC2-butan-2-yl-6-fluoro-3-methyl-3,4-dihydropyridine
SMILESCCC(C)C1=NC(F)=CCC1C
InChIInChI=1S/C10H16FN/c1-4-7(2)10-8(3)5-6-9(11)12-10/h6-8H,4-5H2,1-3H3
InChIKeyBNHGXGUEJKVWBJ-UHFFFAOYSA-N
MW169.24 g/mol
LogP3.32
Rot. Bonds2

About 2-butan-2-yl-6-fluoro-3-methyl-3,4-dihydropyridine

2-butan-2-yl-6-fluoro-3-methyl-3,4-dihydropyridine (PubChem CID 138581069) has the molecular formula C10H16FN and a molecular weight of 169.24 g/mol. Its IUPAC name is 2-butan-2-yl-6-fluoro-3-methyl-3,4-dihydropyridine.

Molecular Properties

Compound Name2-butan-2-yl-6-fluoro-3-methyl-3,4-dihydropyridine
PubChem CID138581069
Molecular FormulaC10H16FN
Molecular Weight169.24 g/mol
Exact Mass169.13
IUPAC Name2-butan-2-yl-6-fluoro-3-methyl-3,4-dihydropyridine
SMILESCCC(C)C1=NC(F)=CCC1C
InChIInChI=1S/C10H16FN/c1-4-7(2)10-8(3)5-6-9(11)12-10/h6-8H,4-5H2,1-3H3
InChIKeyBNHGXGUEJKVWBJ-UHFFFAOYSA-N
XLogP3.32
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.24
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-butan-2-yl-6-fluoro-3-methyl-3,4-dihydropyridine?
The IUPAC name of 2-butan-2-yl-6-fluoro-3-methyl-3,4-dihydropyridine (CID 138581069) is 2-butan-2-yl-6-fluoro-3-methyl-3,4-dihydropyridine.
What is the SMILES notation for 2-butan-2-yl-6-fluoro-3-methyl-3,4-dihydropyridine?
The canonical SMILES for 2-butan-2-yl-6-fluoro-3-methyl-3,4-dihydropyridine is CCC(C)C1=NC(F)=CCC1C.
What is the InChIKey of 2-butan-2-yl-6-fluoro-3-methyl-3,4-dihydropyridine?
The InChIKey is BNHGXGUEJKVWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FN/c1-4-7(2)10-8(3)5-6-9(11)12-10/h6-8H,4-5H2,1-3H3.
What are the key properties of 2-butan-2-yl-6-fluoro-3-methyl-3,4-dihydropyridine?
2-butan-2-yl-6-fluoro-3-methyl-3,4-dihydropyridine has a molecular weight of 169.24 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-6-fluoro-3-methyl-3,4-dihydropyridine is sourced from PubChem (CID 138581069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).