1,2-bis[4-bromo-3-(trifluoromethyl)phenyl]guanidine

C15H9Br2F6N3 — CID 21065081

IUPAC1,2-bis[4-bromo-3-(trifluoromethyl)phenyl]guanidine
SMILESN/C(=N\c1ccc(Br)c(C(F)(F)F)c1)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C15H9Br2F6N3/c16-11-3-1-7(5-9(11)14(18,19)20)25-13(24)26-8-2-4-12(17)10(6-8)15(21,22)23/h1-6H,(H3,24,25,26)
InChIKeyIIQUPHIYZFJKMD-UHFFFAOYSA-N
MW505.05 g/mol
LogP6.31
Rot. Bonds2

About 1,2-bis[4-bromo-3-(trifluoromethyl)phenyl]guanidine

1,2-bis[4-bromo-3-(trifluoromethyl)phenyl]guanidine (PubChem CID 21065081) has the molecular formula C15H9Br2F6N3 and a molecular weight of 505.05 g/mol. Its IUPAC name is 1,2-bis[4-bromo-3-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name1,2-bis[4-bromo-3-(trifluoromethyl)phenyl]guanidine
PubChem CID21065081
Molecular FormulaC15H9Br2F6N3
Molecular Weight505.05 g/mol
Exact Mass502.91
IUPAC Name1,2-bis[4-bromo-3-(trifluoromethyl)phenyl]guanidine
SMILESN/C(=N\c1ccc(Br)c(C(F)(F)F)c1)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C15H9Br2F6N3/c16-11-3-1-7(5-9(11)14(18,19)20)25-13(24)26-8-2-4-12(17)10(6-8)15(21,22)23/h1-6H,(H3,24,25,26)
InChIKeyIIQUPHIYZFJKMD-UHFFFAOYSA-N
XLogP6.31
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.05
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis[4-bromo-3-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 1,2-bis[4-bromo-3-(trifluoromethyl)phenyl]guanidine (CID 21065081) is 1,2-bis[4-bromo-3-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 1,2-bis[4-bromo-3-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 1,2-bis[4-bromo-3-(trifluoromethyl)phenyl]guanidine is N/C(=N\c1ccc(Br)c(C(F)(F)F)c1)Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 1,2-bis[4-bromo-3-(trifluoromethyl)phenyl]guanidine?
The InChIKey is IIQUPHIYZFJKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Br2F6N3/c16-11-3-1-7(5-9(11)14(18,19)20)25-13(24)26-8-2-4-12(17)10(6-8)15(21,22)23/h1-6H,(H3,24,25,26).
What are the key properties of 1,2-bis[4-bromo-3-(trifluoromethyl)phenyl]guanidine?
1,2-bis[4-bromo-3-(trifluoromethyl)phenyl]guanidine has a molecular weight of 505.05 g/mol, XLogP of 6.31, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[4-bromo-3-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 21065081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).