2-[(4-bromo-3-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

C15H12BrF4N3O — CID 111086703

IUPAC2-[(4-bromo-3-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESN/C(=N\Cc1ccc(Br)c(F)c1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H12BrF4N3O/c16-12-6-1-9(7-13(12)17)8-22-14(21)23-10-2-4-11(5-3-10)24-15(18,19)20/h1-7H,8H2,(H3,21,22,23)
InChIKeyVAHZNOZMJQVZNA-UHFFFAOYSA-N
MW406.18 g/mol
LogP4.41
Rot. Bonds4

About 2-[(4-bromo-3-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

2-[(4-bromo-3-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 111086703) has the molecular formula C15H12BrF4N3O and a molecular weight of 406.18 g/mol. Its IUPAC name is 2-[(4-bromo-3-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[(4-bromo-3-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID111086703
Molecular FormulaC15H12BrF4N3O
Molecular Weight406.18 g/mol
Exact Mass405.01
IUPAC Name2-[(4-bromo-3-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESN/C(=N\Cc1ccc(Br)c(F)c1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H12BrF4N3O/c16-12-6-1-9(7-13(12)17)8-22-14(21)23-10-2-4-11(5-3-10)24-15(18,19)20/h1-7H,8H2,(H3,21,22,23)
InChIKeyVAHZNOZMJQVZNA-UHFFFAOYSA-N
XLogP4.41
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.18
LogP ≤ 54.41
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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Related Compounds

2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111817069
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111087397
2-[(3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111046277
1-[4-(trifluoromethoxy)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026709
2-[(4-methoxy-3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111095732
2-[(3-methoxy-4-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111079128
3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111058728
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111051760
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111040462
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111064461
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111040461
1-(2-bromo-5-ethylphenyl)-2-[[3-(trifluoromethoxy)phenyl]methyl]guanidine
CID 57268995

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[(4-bromo-3-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 111086703) is 2-[(4-bromo-3-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[(4-bromo-3-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[(4-bromo-3-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is N/C(=N\Cc1ccc(Br)c(F)c1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[(4-bromo-3-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is VAHZNOZMJQVZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF4N3O/c16-12-6-1-9(7-13(12)17)8-22-14(21)23-10-2-4-11(5-3-10)24-15(18,19)20/h1-7H,8H2,(H3,21,22,23).
What are the key properties of 2-[(4-bromo-3-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-[(4-bromo-3-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 406.18 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 111086703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).