1-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(2-methylpropyl)guanidine

C12H16BrF3N4 — CID 116515414

IUPAC1-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\NN)Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C12H16BrF3N4/c1-7(2)6-18-11(20-17)19-10-4-8(12(14,15)16)3-9(13)5-10/h3-5,7H,6,17H2,1-2H3,(H2,18,19,20)
InChIKeyUTQVCRPHRRDQAJ-UHFFFAOYSA-N
MW353.19 g/mol
LogP3.36
Rot. Bonds3

About 1-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(2-methylpropyl)guanidine

1-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(2-methylpropyl)guanidine (PubChem CID 116515414) has the molecular formula C12H16BrF3N4 and a molecular weight of 353.19 g/mol. Its IUPAC name is 1-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(2-methylpropyl)guanidine
PubChem CID116515414
Molecular FormulaC12H16BrF3N4
Molecular Weight353.19 g/mol
Exact Mass352.05
IUPAC Name1-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\NN)Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C12H16BrF3N4/c1-7(2)6-18-11(20-17)19-10-4-8(12(14,15)16)3-9(13)5-10/h3-5,7H,6,17H2,1-2H3,(H2,18,19,20)
InChIKeyUTQVCRPHRRDQAJ-UHFFFAOYSA-N
XLogP3.36
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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 1-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(2-methylpropyl)guanidine (CID 116515414) is 1-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(2-methylpropyl)guanidine is CC(C)C/N=C(\NN)Nc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 1-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(2-methylpropyl)guanidine?
The InChIKey is UTQVCRPHRRDQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF3N4/c1-7(2)6-18-11(20-17)19-10-4-8(12(14,15)16)3-9(13)5-10/h3-5,7H,6,17H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(2-methylpropyl)guanidine?
1-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(2-methylpropyl)guanidine has a molecular weight of 353.19 g/mol, XLogP of 3.36, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 116515414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).