1-(6-bromo-2-pyridinyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

C14H12BrF3N4O — CID 91059644

IUPAC1-(6-bromo-2-pyridinyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILES[H]/N=C(\N)N(Cc1ccccc1OC(F)(F)F)c1cccc(Br)n1
InChIInChI=1S/C14H12BrF3N4O/c15-11-6-3-7-12(21-11)22(13(19)20)8-9-4-1-2-5-10(9)23-14(16,17)18/h1-7H,8H2,(H3,19,20)
InChIKeyVTJFJPGMJKOMBD-UHFFFAOYSA-N
MW389.18 g/mol
LogP3.64
Rot. Bonds4

About 1-(6-bromo-2-pyridinyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

1-(6-bromo-2-pyridinyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 91059644) has the molecular formula C14H12BrF3N4O and a molecular weight of 389.18 g/mol. Its IUPAC name is 1-(6-bromo-2-pyridinyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(6-bromo-2-pyridinyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID91059644
Molecular FormulaC14H12BrF3N4O
Molecular Weight389.18 g/mol
Exact Mass388.01
IUPAC Name1-(6-bromo-2-pyridinyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILES[H]/N=C(\N)N(Cc1ccccc1OC(F)(F)F)c1cccc(Br)n1
InChIInChI=1S/C14H12BrF3N4O/c15-11-6-3-7-12(21-11)22(13(19)20)8-9-4-1-2-5-10(9)23-14(16,17)18/h1-7H,8H2,(H3,19,20)
InChIKeyVTJFJPGMJKOMBD-UHFFFAOYSA-N
XLogP3.64
TPSA75.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.18
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-(6-bromo-2-pyridinyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-(6-bromo-2-pyridinyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (CID 91059644) is 1-(6-bromo-2-pyridinyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(6-bromo-2-pyridinyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-(6-bromo-2-pyridinyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is [H]/N=C(\N)N(Cc1ccccc1OC(F)(F)F)c1cccc(Br)n1.
What is the InChIKey of 1-(6-bromo-2-pyridinyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is VTJFJPGMJKOMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N4O/c15-11-6-3-7-12(21-11)22(13(19)20)8-9-4-1-2-5-10(9)23-14(16,17)18/h1-7H,8H2,(H3,19,20).
What are the key properties of 1-(6-bromo-2-pyridinyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
1-(6-bromo-2-pyridinyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 389.18 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-pyridinyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 91059644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).