3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide

C15H20F2N4 — CID 81285670

IUPAC3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)c(N2CCC3CCC(C2)N3C)c(F)c1
InChIInChI=1S/C15H20F2N4/c1-20-10-2-3-11(20)8-21(5-4-10)14-12(16)6-9(15(18)19)7-13(14)17/h6-7,10-11H,2-5,8H2,1H3,(H3,18,19)
InChIKeyWHAAQABTCJKUOX-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.92
Rot. Bonds2

About 3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide

3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide (PubChem CID 81285670) has the molecular formula C15H20F2N4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide.

Molecular Properties

Compound Name3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide
PubChem CID81285670
Molecular FormulaC15H20F2N4
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)c(N2CCC3CCC(C2)N3C)c(F)c1
InChIInChI=1S/C15H20F2N4/c1-20-10-2-3-11(20)8-21(5-4-10)14-12(16)6-9(15(18)19)7-13(14)17/h6-7,10-11H,2-5,8H2,1H3,(H3,18,19)
InChIKeyWHAAQABTCJKUOX-UHFFFAOYSA-N
XLogP1.92
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide?
The IUPAC name of 3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide (CID 81285670) is 3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide.
What is the SMILES notation for 3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide?
The canonical SMILES for 3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide is [H]/N=C(\N)c1cc(F)c(N2CCC3CCC(C2)N3C)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide?
The InChIKey is WHAAQABTCJKUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N4/c1-20-10-2-3-11(20)8-21(5-4-10)14-12(16)6-9(15(18)19)7-13(14)17/h6-7,10-11H,2-5,8H2,1H3,(H3,18,19).
What are the key properties of 3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide?
3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide has a molecular weight of 294.35 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide is sourced from PubChem (CID 81285670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).