2-(4-bromo-3-fluorophenyl)oxan-3-amine

C11H13BrFNO — CID 81441150

IUPAC2-(4-bromo-3-fluorophenyl)oxan-3-amine
SMILESNC1CCCOC1c1ccc(Br)c(F)c1
InChIInChI=1S/C11H13BrFNO/c12-8-4-3-7(6-9(8)13)11-10(14)2-1-5-15-11/h3-4,6,10-11H,1-2,5,14H2
InChIKeyZCEMXUHYLCPAHO-UHFFFAOYSA-N
MW274.13 g/mol
LogP2.77
Rot. Bonds1

About 2-(4-bromo-3-fluorophenyl)oxan-3-amine

2-(4-bromo-3-fluorophenyl)oxan-3-amine (PubChem CID 81441150) has the molecular formula C11H13BrFNO and a molecular weight of 274.13 g/mol. Its IUPAC name is 2-(4-bromo-3-fluorophenyl)oxan-3-amine.

Molecular Properties

Compound Name2-(4-bromo-3-fluorophenyl)oxan-3-amine
PubChem CID81441150
Molecular FormulaC11H13BrFNO
Molecular Weight274.13 g/mol
Exact Mass273.02
IUPAC Name2-(4-bromo-3-fluorophenyl)oxan-3-amine
SMILESNC1CCCOC1c1ccc(Br)c(F)c1
InChIInChI=1S/C11H13BrFNO/c12-8-4-3-7(6-9(8)13)11-10(14)2-1-5-15-11/h3-4,6,10-11H,1-2,5,14H2
InChIKeyZCEMXUHYLCPAHO-UHFFFAOYSA-N
XLogP2.77
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.13
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-fluorophenyl)oxan-3-amine?
The IUPAC name of 2-(4-bromo-3-fluorophenyl)oxan-3-amine (CID 81441150) is 2-(4-bromo-3-fluorophenyl)oxan-3-amine.
What is the SMILES notation for 2-(4-bromo-3-fluorophenyl)oxan-3-amine?
The canonical SMILES for 2-(4-bromo-3-fluorophenyl)oxan-3-amine is NC1CCCOC1c1ccc(Br)c(F)c1.
What is the InChIKey of 2-(4-bromo-3-fluorophenyl)oxan-3-amine?
The InChIKey is ZCEMXUHYLCPAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO/c12-8-4-3-7(6-9(8)13)11-10(14)2-1-5-15-11/h3-4,6,10-11H,1-2,5,14H2.
What are the key properties of 2-(4-bromo-3-fluorophenyl)oxan-3-amine?
2-(4-bromo-3-fluorophenyl)oxan-3-amine has a molecular weight of 274.13 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-fluorophenyl)oxan-3-amine is sourced from PubChem (CID 81441150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).