2,6-difluoro-3-[methyl(nonyl)amino]benzenecarboximidamide

C17H27F2N3 — CID 155519051

IUPAC2,6-difluoro-3-[methyl(nonyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(F)ccc(N(C)CCCCCCCCC)c1F
InChIInChI=1S/C17H27F2N3/c1-3-4-5-6-7-8-9-12-22(2)14-11-10-13(18)15(16(14)19)17(20)21/h10-11H,3-9,12H2,1-2H3,(H3,20,21)
InChIKeyOWKLSUGNGPQBAG-UHFFFAOYSA-N
MW311.42 g/mol
LogP4.44
Rot. Bonds10

About 2,6-difluoro-3-[methyl(nonyl)amino]benzenecarboximidamide

2,6-difluoro-3-[methyl(nonyl)amino]benzenecarboximidamide (PubChem CID 155519051) has the molecular formula C17H27F2N3 and a molecular weight of 311.42 g/mol. Its IUPAC name is 2,6-difluoro-3-[methyl(nonyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name2,6-difluoro-3-[methyl(nonyl)amino]benzenecarboximidamide
PubChem CID155519051
Molecular FormulaC17H27F2N3
Molecular Weight311.42 g/mol
Exact Mass311.22
IUPAC Name2,6-difluoro-3-[methyl(nonyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(F)ccc(N(C)CCCCCCCCC)c1F
InChIInChI=1S/C17H27F2N3/c1-3-4-5-6-7-8-9-12-22(2)14-11-10-13(18)15(16(14)19)17(20)21/h10-11H,3-9,12H2,1-2H3,(H3,20,21)
InChIKeyOWKLSUGNGPQBAG-UHFFFAOYSA-N
XLogP4.44
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2,6-difluoro-3-[methyl(nonyl)amino]benzenecarboximidamide?
The IUPAC name of 2,6-difluoro-3-[methyl(nonyl)amino]benzenecarboximidamide (CID 155519051) is 2,6-difluoro-3-[methyl(nonyl)amino]benzenecarboximidamide.
What is the SMILES notation for 2,6-difluoro-3-[methyl(nonyl)amino]benzenecarboximidamide?
The canonical SMILES for 2,6-difluoro-3-[methyl(nonyl)amino]benzenecarboximidamide is [H]/N=C(\N)c1c(F)ccc(N(C)CCCCCCCCC)c1F.
What is the InChIKey of 2,6-difluoro-3-[methyl(nonyl)amino]benzenecarboximidamide?
The InChIKey is OWKLSUGNGPQBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2N3/c1-3-4-5-6-7-8-9-12-22(2)14-11-10-13(18)15(16(14)19)17(20)21/h10-11H,3-9,12H2,1-2H3,(H3,20,21).
What are the key properties of 2,6-difluoro-3-[methyl(nonyl)amino]benzenecarboximidamide?
2,6-difluoro-3-[methyl(nonyl)amino]benzenecarboximidamide has a molecular weight of 311.42 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-[methyl(nonyl)amino]benzenecarboximidamide is sourced from PubChem (CID 155519051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).