5-[[3,4-bis(difluoromethoxy)phenyl]-chloromethyl]-2-bromopyridine

C14H9BrClF4NO2 — CID 11144147

IUPAC5-[[3,4-bis(difluoromethoxy)phenyl]-chloromethyl]-2-bromopyridine
SMILESFC(F)Oc1ccc(C(Cl)c2ccc(Br)nc2)cc1OC(F)F
InChIInChI=1S/C14H9BrClF4NO2/c15-11-4-2-8(6-21-11)12(16)7-1-3-9(22-13(17)18)10(5-7)23-14(19)20/h1-6,12-14H
InChIKeyQQTRKSYATCGPTO-UHFFFAOYSA-N
MW414.58 g/mol
LogP5.38
Rot. Bonds6

About 5-[[3,4-bis(difluoromethoxy)phenyl]-chloromethyl]-2-bromopyridine

5-[[3,4-bis(difluoromethoxy)phenyl]-chloromethyl]-2-bromopyridine (PubChem CID 11144147) has the molecular formula C14H9BrClF4NO2 and a molecular weight of 414.58 g/mol. Its IUPAC name is 5-[[3,4-bis(difluoromethoxy)phenyl]-chloromethyl]-2-bromopyridine.

Molecular Properties

Compound Name5-[[3,4-bis(difluoromethoxy)phenyl]-chloromethyl]-2-bromopyridine
PubChem CID11144147
Molecular FormulaC14H9BrClF4NO2
Molecular Weight414.58 g/mol
Exact Mass412.94
IUPAC Name5-[[3,4-bis(difluoromethoxy)phenyl]-chloromethyl]-2-bromopyridine
SMILESFC(F)Oc1ccc(C(Cl)c2ccc(Br)nc2)cc1OC(F)F
InChIInChI=1S/C14H9BrClF4NO2/c15-11-4-2-8(6-21-11)12(16)7-1-3-9(22-13(17)18)10(5-7)23-14(19)20/h1-6,12-14H
InChIKeyQQTRKSYATCGPTO-UHFFFAOYSA-N
XLogP5.38
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[3,4-bis(difluoromethoxy)phenyl]-chloromethyl]-2-bromopyridine?
The IUPAC name of 5-[[3,4-bis(difluoromethoxy)phenyl]-chloromethyl]-2-bromopyridine (CID 11144147) is 5-[[3,4-bis(difluoromethoxy)phenyl]-chloromethyl]-2-bromopyridine.
What is the SMILES notation for 5-[[3,4-bis(difluoromethoxy)phenyl]-chloromethyl]-2-bromopyridine?
The canonical SMILES for 5-[[3,4-bis(difluoromethoxy)phenyl]-chloromethyl]-2-bromopyridine is FC(F)Oc1ccc(C(Cl)c2ccc(Br)nc2)cc1OC(F)F.
What is the InChIKey of 5-[[3,4-bis(difluoromethoxy)phenyl]-chloromethyl]-2-bromopyridine?
The InChIKey is QQTRKSYATCGPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClF4NO2/c15-11-4-2-8(6-21-11)12(16)7-1-3-9(22-13(17)18)10(5-7)23-14(19)20/h1-6,12-14H.
What are the key properties of 5-[[3,4-bis(difluoromethoxy)phenyl]-chloromethyl]-2-bromopyridine?
5-[[3,4-bis(difluoromethoxy)phenyl]-chloromethyl]-2-bromopyridine has a molecular weight of 414.58 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,4-bis(difluoromethoxy)phenyl]-chloromethyl]-2-bromopyridine is sourced from PubChem (CID 11144147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).