1-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(2-methylpropyl)guanidine

C12H15BrF3N3O — CID 103193610

IUPAC1-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\N)Nc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C12H15BrF3N3O/c1-7(2)6-18-11(17)19-9-4-3-8(13)5-10(9)20-12(14,15)16/h3-5,7H,6H2,1-2H3,(H3,17,18,19)
InChIKeyHADNRPZHZCOYLO-UHFFFAOYSA-N
MW354.17 g/mol
LogP3.73
Rot. Bonds4

About 1-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(2-methylpropyl)guanidine

1-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(2-methylpropyl)guanidine (PubChem CID 103193610) has the molecular formula C12H15BrF3N3O and a molecular weight of 354.17 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(2-methylpropyl)guanidine
PubChem CID103193610
Molecular FormulaC12H15BrF3N3O
Molecular Weight354.17 g/mol
Exact Mass353.04
IUPAC Name1-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\N)Nc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C12H15BrF3N3O/c1-7(2)6-18-11(17)19-9-4-3-8(13)5-10(9)20-12(14,15)16/h3-5,7H,6H2,1-2H3,(H3,17,18,19)
InChIKeyHADNRPZHZCOYLO-UHFFFAOYSA-N
XLogP3.73
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(2-methylpropyl)guanidine (CID 103193610) is 1-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(2-methylpropyl)guanidine is CC(C)C/N=C(\N)Nc1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(2-methylpropyl)guanidine?
The InChIKey is HADNRPZHZCOYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3N3O/c1-7(2)6-18-11(17)19-9-4-3-8(13)5-10(9)20-12(14,15)16/h3-5,7H,6H2,1-2H3,(H3,17,18,19).
What are the key properties of 1-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(2-methylpropyl)guanidine?
1-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(2-methylpropyl)guanidine has a molecular weight of 354.17 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 103193610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).