3-tert-butyl-2,4-difluoropyridine

C9H11F2N — CID 165371887

IUPAC3-tert-butyl-2,4-difluoropyridine
SMILESCC(C)(C)c1c(F)ccnc1F
InChIInChI=1S/C9H11F2N/c1-9(2,3)7-6(10)4-5-12-8(7)11/h4-5H,1-3H3
InChIKeyBNWKBXCELUZGKQ-UHFFFAOYSA-N
MW171.19 g/mol
LogP2.66
Rot. Bonds

About 3-tert-butyl-2,4-difluoropyridine

3-tert-butyl-2,4-difluoropyridine (PubChem CID 165371887) has the molecular formula C9H11F2N and a molecular weight of 171.19 g/mol. Its IUPAC name is 3-tert-butyl-2,4-difluoropyridine.

Molecular Properties

Compound Name3-tert-butyl-2,4-difluoropyridine
PubChem CID165371887
Molecular FormulaC9H11F2N
Molecular Weight171.19 g/mol
Exact Mass171.09
IUPAC Name3-tert-butyl-2,4-difluoropyridine
SMILESCC(C)(C)c1c(F)ccnc1F
InChIInChI=1S/C9H11F2N/c1-9(2,3)7-6(10)4-5-12-8(7)11/h4-5H,1-3H3
InChIKeyBNWKBXCELUZGKQ-UHFFFAOYSA-N
XLogP2.66
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.19
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-tert-butyl-2,4-difluoropyridine?
The IUPAC name of 3-tert-butyl-2,4-difluoropyridine (CID 165371887) is 3-tert-butyl-2,4-difluoropyridine.
What is the SMILES notation for 3-tert-butyl-2,4-difluoropyridine?
The canonical SMILES for 3-tert-butyl-2,4-difluoropyridine is CC(C)(C)c1c(F)ccnc1F.
What is the InChIKey of 3-tert-butyl-2,4-difluoropyridine?
The InChIKey is BNWKBXCELUZGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N/c1-9(2,3)7-6(10)4-5-12-8(7)11/h4-5H,1-3H3.
What are the key properties of 3-tert-butyl-2,4-difluoropyridine?
3-tert-butyl-2,4-difluoropyridine has a molecular weight of 171.19 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2,4-difluoropyridine is sourced from PubChem (CID 165371887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).