1-(diaminomethylidene)-2-(2,6-difluoro-4-methylphenyl)guanidine

C9H11F2N5 — CID 21161438

IUPAC1-(diaminomethylidene)-2-(2,6-difluoro-4-methylphenyl)guanidine
SMILESCc1cc(F)c(/N=C(/N)N=C(N)N)c(F)c1
InChIInChI=1S/C9H11F2N5/c1-4-2-5(10)7(6(11)3-4)15-9(14)16-8(12)13/h2-3H,1H3,(H6,12,13,14,15,16)
InChIKeyYOUNAPAXXUANBW-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.49
Rot. Bonds1

About 1-(diaminomethylidene)-2-(2,6-difluoro-4-methylphenyl)guanidine

1-(diaminomethylidene)-2-(2,6-difluoro-4-methylphenyl)guanidine (PubChem CID 21161438) has the molecular formula C9H11F2N5 and a molecular weight of 227.22 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-(2,6-difluoro-4-methylphenyl)guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-(2,6-difluoro-4-methylphenyl)guanidine
PubChem CID21161438
Molecular FormulaC9H11F2N5
Molecular Weight227.22 g/mol
Exact Mass227.10
IUPAC Name1-(diaminomethylidene)-2-(2,6-difluoro-4-methylphenyl)guanidine
SMILESCc1cc(F)c(/N=C(/N)N=C(N)N)c(F)c1
InChIInChI=1S/C9H11F2N5/c1-4-2-5(10)7(6(11)3-4)15-9(14)16-8(12)13/h2-3H,1H3,(H6,12,13,14,15,16)
InChIKeyYOUNAPAXXUANBW-UHFFFAOYSA-N
XLogP0.49
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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-(diaminomethylidene)-2-(2,6-difluoro-4-methylphenyl)guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-(2,6-difluoro-4-methylphenyl)guanidine (CID 21161438) is 1-(diaminomethylidene)-2-(2,6-difluoro-4-methylphenyl)guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-(2,6-difluoro-4-methylphenyl)guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-(2,6-difluoro-4-methylphenyl)guanidine is Cc1cc(F)c(/N=C(/N)N=C(N)N)c(F)c1.
What is the InChIKey of 1-(diaminomethylidene)-2-(2,6-difluoro-4-methylphenyl)guanidine?
The InChIKey is YOUNAPAXXUANBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N5/c1-4-2-5(10)7(6(11)3-4)15-9(14)16-8(12)13/h2-3H,1H3,(H6,12,13,14,15,16).
What are the key properties of 1-(diaminomethylidene)-2-(2,6-difluoro-4-methylphenyl)guanidine?
1-(diaminomethylidene)-2-(2,6-difluoro-4-methylphenyl)guanidine has a molecular weight of 227.22 g/mol, XLogP of 0.49, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-(2,6-difluoro-4-methylphenyl)guanidine is sourced from PubChem (CID 21161438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).