2-[4-bromo-3-(trifluoromethyl)phenyl]-1-hydroxyguanidine

C8H7BrF3N3O — CID 64854573

IUPAC2-[4-bromo-3-(trifluoromethyl)phenyl]-1-hydroxyguanidine
SMILESN/C(=N\c1ccc(Br)c(C(F)(F)F)c1)NO
InChIInChI=1S/C8H7BrF3N3O/c9-6-2-1-4(14-7(13)15-16)3-5(6)8(10,11)12/h1-3,16H,(H3,13,14,15)
InChIKeyURWAAALHXZMXNS-UHFFFAOYSA-N
MW298.06 g/mol
LogP2.39
Rot. Bonds1

About 2-[4-bromo-3-(trifluoromethyl)phenyl]-1-hydroxyguanidine

2-[4-bromo-3-(trifluoromethyl)phenyl]-1-hydroxyguanidine (PubChem CID 64854573) has the molecular formula C8H7BrF3N3O and a molecular weight of 298.06 g/mol. Its IUPAC name is 2-[4-bromo-3-(trifluoromethyl)phenyl]-1-hydroxyguanidine.

Molecular Properties

Compound Name2-[4-bromo-3-(trifluoromethyl)phenyl]-1-hydroxyguanidine
PubChem CID64854573
Molecular FormulaC8H7BrF3N3O
Molecular Weight298.06 g/mol
Exact Mass296.97
IUPAC Name2-[4-bromo-3-(trifluoromethyl)phenyl]-1-hydroxyguanidine
SMILESN/C(=N\c1ccc(Br)c(C(F)(F)F)c1)NO
InChIInChI=1S/C8H7BrF3N3O/c9-6-2-1-4(14-7(13)15-16)3-5(6)8(10,11)12/h1-3,16H,(H3,13,14,15)
InChIKeyURWAAALHXZMXNS-UHFFFAOYSA-N
XLogP2.39
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.06
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(trifluoromethyl)phenyl]-1-hydroxyguanidine?
The IUPAC name of 2-[4-bromo-3-(trifluoromethyl)phenyl]-1-hydroxyguanidine (CID 64854573) is 2-[4-bromo-3-(trifluoromethyl)phenyl]-1-hydroxyguanidine.
What is the SMILES notation for 2-[4-bromo-3-(trifluoromethyl)phenyl]-1-hydroxyguanidine?
The canonical SMILES for 2-[4-bromo-3-(trifluoromethyl)phenyl]-1-hydroxyguanidine is N/C(=N\c1ccc(Br)c(C(F)(F)F)c1)NO.
What is the InChIKey of 2-[4-bromo-3-(trifluoromethyl)phenyl]-1-hydroxyguanidine?
The InChIKey is URWAAALHXZMXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3N3O/c9-6-2-1-4(14-7(13)15-16)3-5(6)8(10,11)12/h1-3,16H,(H3,13,14,15).
What are the key properties of 2-[4-bromo-3-(trifluoromethyl)phenyl]-1-hydroxyguanidine?
2-[4-bromo-3-(trifluoromethyl)phenyl]-1-hydroxyguanidine has a molecular weight of 298.06 g/mol, XLogP of 2.39, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(trifluoromethyl)phenyl]-1-hydroxyguanidine is sourced from PubChem (CID 64854573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).