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

C8H7BrF3N3 — CID 64854562

IUPAC2-[4-bromo-3-(trifluoromethyl)phenyl]guanidine
SMILESNC(N)=Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C8H7BrF3N3/c9-6-2-1-4(15-7(13)14)3-5(6)8(10,11)12/h1-3H,(H4,13,14,15)
InChIKeyPVGJKLBHRJAUBF-UHFFFAOYSA-N
MW282.06 g/mol
LogP2.37
Rot. Bonds1

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

2-[4-bromo-3-(trifluoromethyl)phenyl]guanidine (PubChem CID 64854562) has the molecular formula C8H7BrF3N3 and a molecular weight of 282.06 g/mol. Its IUPAC name is 2-[4-bromo-3-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name2-[4-bromo-3-(trifluoromethyl)phenyl]guanidine
PubChem CID64854562
Molecular FormulaC8H7BrF3N3
Molecular Weight282.06 g/mol
Exact Mass280.98
IUPAC Name2-[4-bromo-3-(trifluoromethyl)phenyl]guanidine
SMILESNC(N)=Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C8H7BrF3N3/c9-6-2-1-4(15-7(13)14)3-5(6)8(10,11)12/h1-3H,(H4,13,14,15)
InChIKeyPVGJKLBHRJAUBF-UHFFFAOYSA-N
XLogP2.37
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.06
LogP ≤ 52.37
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 2-[4-bromo-3-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 2-[4-bromo-3-(trifluoromethyl)phenyl]guanidine (CID 64854562) is 2-[4-bromo-3-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 2-[4-bromo-3-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 2-[4-bromo-3-(trifluoromethyl)phenyl]guanidine is NC(N)=Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-bromo-3-(trifluoromethyl)phenyl]guanidine?
The InChIKey is PVGJKLBHRJAUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3N3/c9-6-2-1-4(15-7(13)14)3-5(6)8(10,11)12/h1-3H,(H4,13,14,15).
What are the key properties of 2-[4-bromo-3-(trifluoromethyl)phenyl]guanidine?
2-[4-bromo-3-(trifluoromethyl)phenyl]guanidine has a molecular weight of 282.06 g/mol, XLogP of 2.37, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 64854562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).