4-bromo-3-fluoro-2-(oxan-2-yl)aniline

C11H13BrFNO — CID 141454137

IUPAC4-bromo-3-fluoro-2-(oxan-2-yl)aniline
SMILESNc1ccc(Br)c(F)c1C1CCCCO1
InChIInChI=1S/C11H13BrFNO/c12-7-4-5-8(14)10(11(7)13)9-3-1-2-6-15-9/h4-5,9H,1-3,6,14H2
InChIKeyKOCRBTKHYVBNHF-UHFFFAOYSA-N
MW274.13 g/mol
LogP3.41
Rot. Bonds1

About 4-bromo-3-fluoro-2-(oxan-2-yl)aniline

4-bromo-3-fluoro-2-(oxan-2-yl)aniline (PubChem CID 141454137) has the molecular formula C11H13BrFNO and a molecular weight of 274.13 g/mol. Its IUPAC name is 4-bromo-3-fluoro-2-(oxan-2-yl)aniline.

Molecular Properties

Compound Name4-bromo-3-fluoro-2-(oxan-2-yl)aniline
PubChem CID141454137
Molecular FormulaC11H13BrFNO
Molecular Weight274.13 g/mol
Exact Mass273.02
IUPAC Name4-bromo-3-fluoro-2-(oxan-2-yl)aniline
SMILESNc1ccc(Br)c(F)c1C1CCCCO1
InChIInChI=1S/C11H13BrFNO/c12-7-4-5-8(14)10(11(7)13)9-3-1-2-6-15-9/h4-5,9H,1-3,6,14H2
InChIKeyKOCRBTKHYVBNHF-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-2-(oxan-2-yl)aniline?
The IUPAC name of 4-bromo-3-fluoro-2-(oxan-2-yl)aniline (CID 141454137) is 4-bromo-3-fluoro-2-(oxan-2-yl)aniline.
What is the SMILES notation for 4-bromo-3-fluoro-2-(oxan-2-yl)aniline?
The canonical SMILES for 4-bromo-3-fluoro-2-(oxan-2-yl)aniline is Nc1ccc(Br)c(F)c1C1CCCCO1.
What is the InChIKey of 4-bromo-3-fluoro-2-(oxan-2-yl)aniline?
The InChIKey is KOCRBTKHYVBNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO/c12-7-4-5-8(14)10(11(7)13)9-3-1-2-6-15-9/h4-5,9H,1-3,6,14H2.
What are the key properties of 4-bromo-3-fluoro-2-(oxan-2-yl)aniline?
4-bromo-3-fluoro-2-(oxan-2-yl)aniline has a molecular weight of 274.13 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-2-(oxan-2-yl)aniline is sourced from PubChem (CID 141454137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).