1-amino-3-(2,5-difluoro-4-methylphenyl)-2-(2-methylpropyl)guanidine

C12H18F2N4 — CID 103587959

IUPAC1-amino-3-(2,5-difluoro-4-methylphenyl)-2-(2-methylpropyl)guanidine
SMILESCc1cc(F)c(N/C(=N/CC(C)C)NN)cc1F
InChIInChI=1S/C12H18F2N4/c1-7(2)6-16-12(18-15)17-11-5-9(13)8(3)4-10(11)14/h4-5,7H,6,15H2,1-3H3,(H2,16,17,18)
InChIKeyXKKGLLMHTKMIGO-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.16
Rot. Bonds3

About 1-amino-3-(2,5-difluoro-4-methylphenyl)-2-(2-methylpropyl)guanidine

1-amino-3-(2,5-difluoro-4-methylphenyl)-2-(2-methylpropyl)guanidine (PubChem CID 103587959) has the molecular formula C12H18F2N4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-amino-3-(2,5-difluoro-4-methylphenyl)-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-amino-3-(2,5-difluoro-4-methylphenyl)-2-(2-methylpropyl)guanidine
PubChem CID103587959
Molecular FormulaC12H18F2N4
Molecular Weight256.30 g/mol
Exact Mass256.15
IUPAC Name1-amino-3-(2,5-difluoro-4-methylphenyl)-2-(2-methylpropyl)guanidine
SMILESCc1cc(F)c(N/C(=N/CC(C)C)NN)cc1F
InChIInChI=1S/C12H18F2N4/c1-7(2)6-16-12(18-15)17-11-5-9(13)8(3)4-10(11)14/h4-5,7H,6,15H2,1-3H3,(H2,16,17,18)
InChIKeyXKKGLLMHTKMIGO-UHFFFAOYSA-N
XLogP2.16
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.16
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-(2,5-difluoro-4-methylphenyl)-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-amino-3-(2,5-difluoro-4-methylphenyl)-2-(2-methylpropyl)guanidine (CID 103587959) is 1-amino-3-(2,5-difluoro-4-methylphenyl)-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-amino-3-(2,5-difluoro-4-methylphenyl)-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-amino-3-(2,5-difluoro-4-methylphenyl)-2-(2-methylpropyl)guanidine is Cc1cc(F)c(N/C(=N/CC(C)C)NN)cc1F.
What is the InChIKey of 1-amino-3-(2,5-difluoro-4-methylphenyl)-2-(2-methylpropyl)guanidine?
The InChIKey is XKKGLLMHTKMIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4/c1-7(2)6-16-12(18-15)17-11-5-9(13)8(3)4-10(11)14/h4-5,7H,6,15H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-amino-3-(2,5-difluoro-4-methylphenyl)-2-(2-methylpropyl)guanidine?
1-amino-3-(2,5-difluoro-4-methylphenyl)-2-(2-methylpropyl)guanidine has a molecular weight of 256.30 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2,5-difluoro-4-methylphenyl)-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 103587959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).