bis(2-[(4-aminophenyl)methyl]guanidine);2,2,2-trifluoroacetic acid

C18H25F3N8O2 — CID 175843343

IUPACbis(2-[(4-aminophenyl)methyl]guanidine);2,2,2-trifluoroacetic acid
SMILESNC(N)=NCc1ccc(N)cc1.NC(N)=NCc1ccc(N)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/2C8H12N4.C2HF3O2/c2*9-7-3-1-6(2-4-7)5-12-8(10)11;3-2(4,5)1(6)7/h2*1-4H,5,9H2,(H4,10,11,12);(H,6,7)
InChIKeyBHDUBRCQWYFIBP-UHFFFAOYSA-N
MW442.45 g/mol
LogP0.72
Rot. Bonds4

About bis(2-[(4-aminophenyl)methyl]guanidine);2,2,2-trifluoroacetic acid

bis(2-[(4-aminophenyl)methyl]guanidine);2,2,2-trifluoroacetic acid (PubChem CID 175843343) has the molecular formula C18H25F3N8O2 and a molecular weight of 442.45 g/mol. Its IUPAC name is bis(2-[(4-aminophenyl)methyl]guanidine);2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebis(2-[(4-aminophenyl)methyl]guanidine);2,2,2-trifluoroacetic acid
PubChem CID175843343
Molecular FormulaC18H25F3N8O2
Molecular Weight442.45 g/mol
Exact Mass442.21
IUPAC Namebis(2-[(4-aminophenyl)methyl]guanidine);2,2,2-trifluoroacetic acid
SMILESNC(N)=NCc1ccc(N)cc1.NC(N)=NCc1ccc(N)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/2C8H12N4.C2HF3O2/c2*9-7-3-1-6(2-4-7)5-12-8(10)11;3-2(4,5)1(6)7/h2*1-4H,5,9H2,(H4,10,11,12);(H,6,7)
InChIKeyBHDUBRCQWYFIBP-UHFFFAOYSA-N
XLogP0.72
TPSA218.14 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.45
LogP ≤ 50.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 bis(2-[(4-aminophenyl)methyl]guanidine);2,2,2-trifluoroacetic acid?
The IUPAC name of bis(2-[(4-aminophenyl)methyl]guanidine);2,2,2-trifluoroacetic acid (CID 175843343) is bis(2-[(4-aminophenyl)methyl]guanidine);2,2,2-trifluoroacetic acid.
What is the SMILES notation for bis(2-[(4-aminophenyl)methyl]guanidine);2,2,2-trifluoroacetic acid?
The canonical SMILES for bis(2-[(4-aminophenyl)methyl]guanidine);2,2,2-trifluoroacetic acid is NC(N)=NCc1ccc(N)cc1.NC(N)=NCc1ccc(N)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of bis(2-[(4-aminophenyl)methyl]guanidine);2,2,2-trifluoroacetic acid?
The InChIKey is BHDUBRCQWYFIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H12N4.C2HF3O2/c2*9-7-3-1-6(2-4-7)5-12-8(10)11;3-2(4,5)1(6)7/h2*1-4H,5,9H2,(H4,10,11,12);(H,6,7).
What are the key properties of bis(2-[(4-aminophenyl)methyl]guanidine);2,2,2-trifluoroacetic acid?
bis(2-[(4-aminophenyl)methyl]guanidine);2,2,2-trifluoroacetic acid has a molecular weight of 442.45 g/mol, XLogP of 0.72, 4 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[(4-aminophenyl)methyl]guanidine);2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175843343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).