2-(3-bromo-5-fluorophenoxy)-4-chloro-6-imidazol-1-yl-1,3,5-triazine

C12H6BrClFN5O — CID 81314461

IUPAC2-(3-bromo-5-fluorophenoxy)-4-chloro-6-imidazol-1-yl-1,3,5-triazine
SMILESFc1cc(Br)cc(Oc2nc(Cl)nc(-n3ccnc3)n2)c1
InChIInChI=1S/C12H6BrClFN5O/c13-7-3-8(15)5-9(4-7)21-12-18-10(14)17-11(19-12)20-2-1-16-6-20/h1-6H
InChIKeyKCRPDTGDJFMRLZ-UHFFFAOYSA-N
MW370.57 g/mol
LogP3.40
Rot. Bonds3

About 2-(3-bromo-5-fluorophenoxy)-4-chloro-6-imidazol-1-yl-1,3,5-triazine

2-(3-bromo-5-fluorophenoxy)-4-chloro-6-imidazol-1-yl-1,3,5-triazine (PubChem CID 81314461) has the molecular formula C12H6BrClFN5O and a molecular weight of 370.57 g/mol. Its IUPAC name is 2-(3-bromo-5-fluorophenoxy)-4-chloro-6-imidazol-1-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-(3-bromo-5-fluorophenoxy)-4-chloro-6-imidazol-1-yl-1,3,5-triazine
PubChem CID81314461
Molecular FormulaC12H6BrClFN5O
Molecular Weight370.57 g/mol
Exact Mass368.94
IUPAC Name2-(3-bromo-5-fluorophenoxy)-4-chloro-6-imidazol-1-yl-1,3,5-triazine
SMILESFc1cc(Br)cc(Oc2nc(Cl)nc(-n3ccnc3)n2)c1
InChIInChI=1S/C12H6BrClFN5O/c13-7-3-8(15)5-9(4-7)21-12-18-10(14)17-11(19-12)20-2-1-16-6-20/h1-6H
InChIKeyKCRPDTGDJFMRLZ-UHFFFAOYSA-N
XLogP3.40
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.57
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-fluorophenoxy)-4-chloro-6-imidazol-1-yl-1,3,5-triazine?
The IUPAC name of 2-(3-bromo-5-fluorophenoxy)-4-chloro-6-imidazol-1-yl-1,3,5-triazine (CID 81314461) is 2-(3-bromo-5-fluorophenoxy)-4-chloro-6-imidazol-1-yl-1,3,5-triazine.
What is the SMILES notation for 2-(3-bromo-5-fluorophenoxy)-4-chloro-6-imidazol-1-yl-1,3,5-triazine?
The canonical SMILES for 2-(3-bromo-5-fluorophenoxy)-4-chloro-6-imidazol-1-yl-1,3,5-triazine is Fc1cc(Br)cc(Oc2nc(Cl)nc(-n3ccnc3)n2)c1.
What is the InChIKey of 2-(3-bromo-5-fluorophenoxy)-4-chloro-6-imidazol-1-yl-1,3,5-triazine?
The InChIKey is KCRPDTGDJFMRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrClFN5O/c13-7-3-8(15)5-9(4-7)21-12-18-10(14)17-11(19-12)20-2-1-16-6-20/h1-6H.
What are the key properties of 2-(3-bromo-5-fluorophenoxy)-4-chloro-6-imidazol-1-yl-1,3,5-triazine?
2-(3-bromo-5-fluorophenoxy)-4-chloro-6-imidazol-1-yl-1,3,5-triazine has a molecular weight of 370.57 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-fluorophenoxy)-4-chloro-6-imidazol-1-yl-1,3,5-triazine is sourced from PubChem (CID 81314461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).