5-bromo-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride

C12H14BrFN2O — CID 134555826

IUPAC5-bromo-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
SMILES[H]/N=C(\F)c1cc(Br)ccc1NC1CCCCO1
InChIInChI=1S/C12H14BrFN2O/c13-8-4-5-10(9(7-8)12(14)15)16-11-3-1-2-6-17-11/h4-5,7,11,15-16H,1-3,6H2/b15-12-
InChIKeyCOPWFKCGIRENGO-QINSGFPZSA-N
MW301.16 g/mol
LogP3.68
Rot. Bonds3

About 5-bromo-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride

5-bromo-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride (PubChem CID 134555826) has the molecular formula C12H14BrFN2O and a molecular weight of 301.16 g/mol. Its IUPAC name is 5-bromo-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride.

Molecular Properties

Compound Name5-bromo-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
PubChem CID134555826
Molecular FormulaC12H14BrFN2O
Molecular Weight301.16 g/mol
Exact Mass300.03
IUPAC Name5-bromo-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
SMILES[H]/N=C(\F)c1cc(Br)ccc1NC1CCCCO1
InChIInChI=1S/C12H14BrFN2O/c13-8-4-5-10(9(7-8)12(14)15)16-11-3-1-2-6-17-11/h4-5,7,11,15-16H,1-3,6H2/b15-12-
InChIKeyCOPWFKCGIRENGO-QINSGFPZSA-N
XLogP3.68
TPSA45.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride?
The IUPAC name of 5-bromo-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride (CID 134555826) is 5-bromo-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride.
What is the SMILES notation for 5-bromo-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride?
The canonical SMILES for 5-bromo-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride is [H]/N=C(\F)c1cc(Br)ccc1NC1CCCCO1.
What is the InChIKey of 5-bromo-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride?
The InChIKey is COPWFKCGIRENGO-QINSGFPZSA-N. The full InChI is InChI=1S/C12H14BrFN2O/c13-8-4-5-10(9(7-8)12(14)15)16-11-3-1-2-6-17-11/h4-5,7,11,15-16H,1-3,6H2/b15-12-.
What are the key properties of 5-bromo-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride?
5-bromo-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride has a molecular weight of 301.16 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride is sourced from PubChem (CID 134555826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).