1-[4-bromo-3-(trifluoromethyl)phenyl]-2-[4-[3-(diaminomethylideneamino)phenoxy]phenyl]guanidine

C21H18BrF3N6O — CID 171341518

IUPAC1-[4-bromo-3-(trifluoromethyl)phenyl]-2-[4-[3-(diaminomethylideneamino)phenoxy]phenyl]guanidine
SMILESNC(N)=Nc1cccc(Oc2ccc(/N=C(\N)Nc3ccc(Br)c(C(F)(F)F)c3)cc2)c1
InChIInChI=1S/C21H18BrF3N6O/c22-18-9-6-14(11-17(18)21(23,24)25)31-20(28)30-12-4-7-15(8-5-12)32-16-3-1-2-13(10-16)29-19(26)27/h1-11H,(H4,26,27,29)(H3,28,30,31)
InChIKeyBIGQTVSZRGXQQG-UHFFFAOYSA-N
MW507.31 g/mol
LogP5.22
Rot. Bonds5

About 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-[4-[3-(diaminomethylideneamino)phenoxy]phenyl]guanidine

1-[4-bromo-3-(trifluoromethyl)phenyl]-2-[4-[3-(diaminomethylideneamino)phenoxy]phenyl]guanidine (PubChem CID 171341518) has the molecular formula C21H18BrF3N6O and a molecular weight of 507.31 g/mol. Its IUPAC name is 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-[4-[3-(diaminomethylideneamino)phenoxy]phenyl]guanidine.

Molecular Properties

Compound Name1-[4-bromo-3-(trifluoromethyl)phenyl]-2-[4-[3-(diaminomethylideneamino)phenoxy]phenyl]guanidine
PubChem CID171341518
Molecular FormulaC21H18BrF3N6O
Molecular Weight507.31 g/mol
Exact Mass506.07
IUPAC Name1-[4-bromo-3-(trifluoromethyl)phenyl]-2-[4-[3-(diaminomethylideneamino)phenoxy]phenyl]guanidine
SMILESNC(N)=Nc1cccc(Oc2ccc(/N=C(\N)Nc3ccc(Br)c(C(F)(F)F)c3)cc2)c1
InChIInChI=1S/C21H18BrF3N6O/c22-18-9-6-14(11-17(18)21(23,24)25)31-20(28)30-12-4-7-15(8-5-12)32-16-3-1-2-13(10-16)29-19(26)27/h1-11H,(H4,26,27,29)(H3,28,30,31)
InChIKeyBIGQTVSZRGXQQG-UHFFFAOYSA-N
XLogP5.22
TPSA124.04 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.31
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-3-(trifluoromethyl)phenyl]-2-[4-[3-(diaminomethylideneamino)phenoxy]phenyl]guanidine?
The IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-[4-[3-(diaminomethylideneamino)phenoxy]phenyl]guanidine (CID 171341518) is 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-[4-[3-(diaminomethylideneamino)phenoxy]phenyl]guanidine.
What is the SMILES notation for 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-[4-[3-(diaminomethylideneamino)phenoxy]phenyl]guanidine?
The canonical SMILES for 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-[4-[3-(diaminomethylideneamino)phenoxy]phenyl]guanidine is NC(N)=Nc1cccc(Oc2ccc(/N=C(\N)Nc3ccc(Br)c(C(F)(F)F)c3)cc2)c1.
What is the InChIKey of 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-[4-[3-(diaminomethylideneamino)phenoxy]phenyl]guanidine?
The InChIKey is BIGQTVSZRGXQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF3N6O/c22-18-9-6-14(11-17(18)21(23,24)25)31-20(28)30-12-4-7-15(8-5-12)32-16-3-1-2-13(10-16)29-19(26)27/h1-11H,(H4,26,27,29)(H3,28,30,31).
What are the key properties of 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-[4-[3-(diaminomethylideneamino)phenoxy]phenyl]guanidine?
1-[4-bromo-3-(trifluoromethyl)phenyl]-2-[4-[3-(diaminomethylideneamino)phenoxy]phenyl]guanidine has a molecular weight of 507.31 g/mol, XLogP of 5.22, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-[4-[3-(diaminomethylideneamino)phenoxy]phenyl]guanidine is sourced from PubChem (CID 171341518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).