2-bromo-N'-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methoxy]benzenecarboximidamide

C14H15BrF2N2O — CID 166253645

IUPAC2-bromo-N'-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methoxy]benzenecarboximidamide
SMILESN/C(=N\OCC1CC2C(C1)C2(F)F)c1ccccc1Br
InChIInChI=1S/C14H15BrF2N2O/c15-12-4-2-1-3-9(12)13(18)19-20-7-8-5-10-11(6-8)14(10,16)17/h1-4,8,10-11H,5-7H2,(H2,18,19)
InChIKeyVUHOYYXKRRJTFP-UHFFFAOYSA-N
MW345.19 g/mol
LogP3.38
Rot. Bonds4

About 2-bromo-N'-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methoxy]benzenecarboximidamide

2-bromo-N'-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methoxy]benzenecarboximidamide (PubChem CID 166253645) has the molecular formula C14H15BrF2N2O and a molecular weight of 345.19 g/mol. Its IUPAC name is 2-bromo-N'-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methoxy]benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-N'-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methoxy]benzenecarboximidamide
PubChem CID166253645
Molecular FormulaC14H15BrF2N2O
Molecular Weight345.19 g/mol
Exact Mass344.03
IUPAC Name2-bromo-N'-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methoxy]benzenecarboximidamide
SMILESN/C(=N\OCC1CC2C(C1)C2(F)F)c1ccccc1Br
InChIInChI=1S/C14H15BrF2N2O/c15-12-4-2-1-3-9(12)13(18)19-20-7-8-5-10-11(6-8)14(10,16)17/h1-4,8,10-11H,5-7H2,(H2,18,19)
InChIKeyVUHOYYXKRRJTFP-UHFFFAOYSA-N
XLogP3.38
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-bromo-N'-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methoxy]benzenecarboximidamide?
The IUPAC name of 2-bromo-N'-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methoxy]benzenecarboximidamide (CID 166253645) is 2-bromo-N'-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methoxy]benzenecarboximidamide.
What is the SMILES notation for 2-bromo-N'-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methoxy]benzenecarboximidamide?
The canonical SMILES for 2-bromo-N'-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methoxy]benzenecarboximidamide is N/C(=N\OCC1CC2C(C1)C2(F)F)c1ccccc1Br.
What is the InChIKey of 2-bromo-N'-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methoxy]benzenecarboximidamide?
The InChIKey is VUHOYYXKRRJTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF2N2O/c15-12-4-2-1-3-9(12)13(18)19-20-7-8-5-10-11(6-8)14(10,16)17/h1-4,8,10-11H,5-7H2,(H2,18,19).
What are the key properties of 2-bromo-N'-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methoxy]benzenecarboximidamide?
2-bromo-N'-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methoxy]benzenecarboximidamide has a molecular weight of 345.19 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)methoxy]benzenecarboximidamide is sourced from PubChem (CID 166253645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).