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

C11H12BrF3N4 — CID 116513473

IUPAC1-amino-3-[4-bromo-2-(trifluoromethyl)phenyl]-2-cyclopropylguanidine
SMILESNN/C(=N\C1CC1)Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H12BrF3N4/c12-6-1-4-9(8(5-6)11(13,14)15)18-10(19-16)17-7-2-3-7/h1,4-5,7H,2-3,16H2,(H2,17,18,19)
InChIKeyZLFXGZPQOQMTDG-UHFFFAOYSA-N
MW337.14 g/mol
LogP2.86
Rot. Bonds2

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

1-amino-3-[4-bromo-2-(trifluoromethyl)phenyl]-2-cyclopropylguanidine (PubChem CID 116513473) has the molecular formula C11H12BrF3N4 and a molecular weight of 337.14 g/mol. Its IUPAC name is 1-amino-3-[4-bromo-2-(trifluoromethyl)phenyl]-2-cyclopropylguanidine.

Molecular Properties

Compound Name1-amino-3-[4-bromo-2-(trifluoromethyl)phenyl]-2-cyclopropylguanidine
PubChem CID116513473
Molecular FormulaC11H12BrF3N4
Molecular Weight337.14 g/mol
Exact Mass336.02
IUPAC Name1-amino-3-[4-bromo-2-(trifluoromethyl)phenyl]-2-cyclopropylguanidine
SMILESNN/C(=N\C1CC1)Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H12BrF3N4/c12-6-1-4-9(8(5-6)11(13,14)15)18-10(19-16)17-7-2-3-7/h1,4-5,7H,2-3,16H2,(H2,17,18,19)
InChIKeyZLFXGZPQOQMTDG-UHFFFAOYSA-N
XLogP2.86
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.14
LogP ≤ 52.86
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-[4-bromo-2-(trifluoromethyl)phenyl]-2-cyclopropylguanidine?
The IUPAC name of 1-amino-3-[4-bromo-2-(trifluoromethyl)phenyl]-2-cyclopropylguanidine (CID 116513473) is 1-amino-3-[4-bromo-2-(trifluoromethyl)phenyl]-2-cyclopropylguanidine.
What is the SMILES notation for 1-amino-3-[4-bromo-2-(trifluoromethyl)phenyl]-2-cyclopropylguanidine?
The canonical SMILES for 1-amino-3-[4-bromo-2-(trifluoromethyl)phenyl]-2-cyclopropylguanidine is NN/C(=N\C1CC1)Nc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 1-amino-3-[4-bromo-2-(trifluoromethyl)phenyl]-2-cyclopropylguanidine?
The InChIKey is ZLFXGZPQOQMTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3N4/c12-6-1-4-9(8(5-6)11(13,14)15)18-10(19-16)17-7-2-3-7/h1,4-5,7H,2-3,16H2,(H2,17,18,19).
What are the key properties of 1-amino-3-[4-bromo-2-(trifluoromethyl)phenyl]-2-cyclopropylguanidine?
1-amino-3-[4-bromo-2-(trifluoromethyl)phenyl]-2-cyclopropylguanidine has a molecular weight of 337.14 g/mol, XLogP of 2.86, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-bromo-2-(trifluoromethyl)phenyl]-2-cyclopropylguanidine is sourced from PubChem (CID 116513473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).