1-[(2,4-difluoro-3-methylphenyl)methyl]-2-methylguanidine

C10H13F2N3 — CID 90452333

IUPAC1-[(2,4-difluoro-3-methylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\N)NCc1ccc(F)c(C)c1F
InChIInChI=1S/C10H13F2N3/c1-6-8(11)4-3-7(9(6)12)5-15-10(13)14-2/h3-4H,5H2,1-2H3,(H3,13,14,15)
InChIKeyIIWXUGRSDYUIQD-UHFFFAOYSA-N
MW213.23 g/mol
LogP1.31
Rot. Bonds2

About 1-[(2,4-difluoro-3-methylphenyl)methyl]-2-methylguanidine

1-[(2,4-difluoro-3-methylphenyl)methyl]-2-methylguanidine (PubChem CID 90452333) has the molecular formula C10H13F2N3 and a molecular weight of 213.23 g/mol. Its IUPAC name is 1-[(2,4-difluoro-3-methylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2,4-difluoro-3-methylphenyl)methyl]-2-methylguanidine
PubChem CID90452333
Molecular FormulaC10H13F2N3
Molecular Weight213.23 g/mol
Exact Mass213.11
IUPAC Name1-[(2,4-difluoro-3-methylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\N)NCc1ccc(F)c(C)c1F
InChIInChI=1S/C10H13F2N3/c1-6-8(11)4-3-7(9(6)12)5-15-10(13)14-2/h3-4H,5H2,1-2H3,(H3,13,14,15)
InChIKeyIIWXUGRSDYUIQD-UHFFFAOYSA-N
XLogP1.31
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.31
H-Bond Donors ≤ 52
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-[(2,4-difluoro-3-methylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(2,4-difluoro-3-methylphenyl)methyl]-2-methylguanidine (CID 90452333) is 1-[(2,4-difluoro-3-methylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2,4-difluoro-3-methylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(2,4-difluoro-3-methylphenyl)methyl]-2-methylguanidine is C/N=C(\N)NCc1ccc(F)c(C)c1F.
What is the InChIKey of 1-[(2,4-difluoro-3-methylphenyl)methyl]-2-methylguanidine?
The InChIKey is IIWXUGRSDYUIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3/c1-6-8(11)4-3-7(9(6)12)5-15-10(13)14-2/h3-4H,5H2,1-2H3,(H3,13,14,15).
What are the key properties of 1-[(2,4-difluoro-3-methylphenyl)methyl]-2-methylguanidine?
1-[(2,4-difluoro-3-methylphenyl)methyl]-2-methylguanidine has a molecular weight of 213.23 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluoro-3-methylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 90452333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).