2-[amino(oxan-4-yl)amino]-4-bromo-6-fluoroaniline

C11H15BrFN3O — CID 146184987

IUPAC2-[amino(oxan-4-yl)amino]-4-bromo-6-fluoroaniline
SMILESNc1c(F)cc(Br)cc1N(N)C1CCOCC1
InChIInChI=1S/C11H15BrFN3O/c12-7-5-9(13)11(14)10(6-7)16(15)8-1-3-17-4-2-8/h5-6,8H,1-4,14-15H2
InChIKeyZGKHHBRRKZOLNZ-UHFFFAOYSA-N
MW304.16 g/mol
LogP2.03
Rot. Bonds2

About 2-[amino(oxan-4-yl)amino]-4-bromo-6-fluoroaniline

2-[amino(oxan-4-yl)amino]-4-bromo-6-fluoroaniline (PubChem CID 146184987) has the molecular formula C11H15BrFN3O and a molecular weight of 304.16 g/mol. Its IUPAC name is 2-[amino(oxan-4-yl)amino]-4-bromo-6-fluoroaniline.

Molecular Properties

Compound Name2-[amino(oxan-4-yl)amino]-4-bromo-6-fluoroaniline
PubChem CID146184987
Molecular FormulaC11H15BrFN3O
Molecular Weight304.16 g/mol
Exact Mass303.04
IUPAC Name2-[amino(oxan-4-yl)amino]-4-bromo-6-fluoroaniline
SMILESNc1c(F)cc(Br)cc1N(N)C1CCOCC1
InChIInChI=1S/C11H15BrFN3O/c12-7-5-9(13)11(14)10(6-7)16(15)8-1-3-17-4-2-8/h5-6,8H,1-4,14-15H2
InChIKeyZGKHHBRRKZOLNZ-UHFFFAOYSA-N
XLogP2.03
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-[amino(oxan-4-yl)amino]-4-bromo-6-fluoroaniline?
The IUPAC name of 2-[amino(oxan-4-yl)amino]-4-bromo-6-fluoroaniline (CID 146184987) is 2-[amino(oxan-4-yl)amino]-4-bromo-6-fluoroaniline.
What is the SMILES notation for 2-[amino(oxan-4-yl)amino]-4-bromo-6-fluoroaniline?
The canonical SMILES for 2-[amino(oxan-4-yl)amino]-4-bromo-6-fluoroaniline is Nc1c(F)cc(Br)cc1N(N)C1CCOCC1.
What is the InChIKey of 2-[amino(oxan-4-yl)amino]-4-bromo-6-fluoroaniline?
The InChIKey is ZGKHHBRRKZOLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFN3O/c12-7-5-9(13)11(14)10(6-7)16(15)8-1-3-17-4-2-8/h5-6,8H,1-4,14-15H2.
What are the key properties of 2-[amino(oxan-4-yl)amino]-4-bromo-6-fluoroaniline?
2-[amino(oxan-4-yl)amino]-4-bromo-6-fluoroaniline has a molecular weight of 304.16 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(oxan-4-yl)amino]-4-bromo-6-fluoroaniline is sourced from PubChem (CID 146184987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).