2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-3,6-difluoro-N'-hydroxybenzenecarboximidamide

C14H17F2N3O — CID 175963154

IUPAC2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-3,6-difluoro-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1c(F)ccc(F)c1CN1C2CCC1CC2
InChIInChI=1S/C14H17F2N3O/c15-11-5-6-12(16)13(14(17)18-20)10(11)7-19-8-1-2-9(19)4-3-8/h5-6,8-9,20H,1-4,7H2,(H2,17,18)
InChIKeyGDRRGRBDGVYGJK-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.19
Rot. Bonds3

About 2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-3,6-difluoro-N'-hydroxybenzenecarboximidamide

2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-3,6-difluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 175963154) has the molecular formula C14H17F2N3O and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-3,6-difluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-3,6-difluoro-N'-hydroxybenzenecarboximidamide
PubChem CID175963154
Molecular FormulaC14H17F2N3O
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-3,6-difluoro-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1c(F)ccc(F)c1CN1C2CCC1CC2
InChIInChI=1S/C14H17F2N3O/c15-11-5-6-12(16)13(14(17)18-20)10(11)7-19-8-1-2-9(19)4-3-8/h5-6,8-9,20H,1-4,7H2,(H2,17,18)
InChIKeyGDRRGRBDGVYGJK-UHFFFAOYSA-N
XLogP2.19
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.19
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'}, {'alert_name': 'oxime_1', '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 2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-3,6-difluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-3,6-difluoro-N'-hydroxybenzenecarboximidamide (CID 175963154) is 2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-3,6-difluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-3,6-difluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-3,6-difluoro-N'-hydroxybenzenecarboximidamide is N/C(=N/O)c1c(F)ccc(F)c1CN1C2CCC1CC2.
What is the InChIKey of 2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-3,6-difluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is GDRRGRBDGVYGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O/c15-11-5-6-12(16)13(14(17)18-20)10(11)7-19-8-1-2-9(19)4-3-8/h5-6,8-9,20H,1-4,7H2,(H2,17,18).
What are the key properties of 2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-3,6-difluoro-N'-hydroxybenzenecarboximidamide?
2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-3,6-difluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 281.31 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-3,6-difluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 175963154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).