2,6-dichloro-4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine

C13H12Cl2F2N4 — CID 164869074

IUPAC2,6-dichloro-4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine
SMILESCn1cnnc1CC1(c2cc(Cl)nc(Cl)c2)CC(F)(F)C1
InChIInChI=1S/C13H12Cl2F2N4/c1-21-7-18-20-11(21)4-12(5-13(16,17)6-12)8-2-9(14)19-10(15)3-8/h2-3,7H,4-6H2,1H3
InChIKeyCGUMOIHDWRLXLX-UHFFFAOYSA-N
MW333.17 g/mol
LogP3.43
Rot. Bonds3

About 2,6-dichloro-4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine

2,6-dichloro-4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine (PubChem CID 164869074) has the molecular formula C13H12Cl2F2N4 and a molecular weight of 333.17 g/mol. Its IUPAC name is 2,6-dichloro-4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine.

Molecular Properties

Compound Name2,6-dichloro-4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine
PubChem CID164869074
Molecular FormulaC13H12Cl2F2N4
Molecular Weight333.17 g/mol
Exact Mass332.04
IUPAC Name2,6-dichloro-4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine
SMILESCn1cnnc1CC1(c2cc(Cl)nc(Cl)c2)CC(F)(F)C1
InChIInChI=1S/C13H12Cl2F2N4/c1-21-7-18-20-11(21)4-12(5-13(16,17)6-12)8-2-9(14)19-10(15)3-8/h2-3,7H,4-6H2,1H3
InChIKeyCGUMOIHDWRLXLX-UHFFFAOYSA-N
XLogP3.43
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,6-dichloro-4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine?
The IUPAC name of 2,6-dichloro-4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine (CID 164869074) is 2,6-dichloro-4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine.
What is the SMILES notation for 2,6-dichloro-4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine?
The canonical SMILES for 2,6-dichloro-4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine is Cn1cnnc1CC1(c2cc(Cl)nc(Cl)c2)CC(F)(F)C1.
What is the InChIKey of 2,6-dichloro-4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine?
The InChIKey is CGUMOIHDWRLXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2F2N4/c1-21-7-18-20-11(21)4-12(5-13(16,17)6-12)8-2-9(14)19-10(15)3-8/h2-3,7H,4-6H2,1H3.
What are the key properties of 2,6-dichloro-4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine?
2,6-dichloro-4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine has a molecular weight of 333.17 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridine is sourced from PubChem (CID 164869074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).