3-bromo-5-fluoro-4-(3-methoxypropoxy)aniline

C10H13BrFNO2 — CID 138985881

IUPAC3-bromo-5-fluoro-4-(3-methoxypropoxy)aniline
SMILESCOCCCOc1c(F)cc(N)cc1Br
InChIInChI=1S/C10H13BrFNO2/c1-14-3-2-4-15-10-8(11)5-7(13)6-9(10)12/h5-6H,2-4,13H2,1H3
InChIKeyBLLJXHADYLXLKK-UHFFFAOYSA-N
MW278.12 g/mol
LogP2.59
Rot. Bonds5

About 3-bromo-5-fluoro-4-(3-methoxypropoxy)aniline

3-bromo-5-fluoro-4-(3-methoxypropoxy)aniline (PubChem CID 138985881) has the molecular formula C10H13BrFNO2 and a molecular weight of 278.12 g/mol. Its IUPAC name is 3-bromo-5-fluoro-4-(3-methoxypropoxy)aniline.

Molecular Properties

Compound Name3-bromo-5-fluoro-4-(3-methoxypropoxy)aniline
PubChem CID138985881
Molecular FormulaC10H13BrFNO2
Molecular Weight278.12 g/mol
Exact Mass277.01
IUPAC Name3-bromo-5-fluoro-4-(3-methoxypropoxy)aniline
SMILESCOCCCOc1c(F)cc(N)cc1Br
InChIInChI=1S/C10H13BrFNO2/c1-14-3-2-4-15-10-8(11)5-7(13)6-9(10)12/h5-6H,2-4,13H2,1H3
InChIKeyBLLJXHADYLXLKK-UHFFFAOYSA-N
XLogP2.59
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.12
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoro-4-(3-methoxypropoxy)aniline?
The IUPAC name of 3-bromo-5-fluoro-4-(3-methoxypropoxy)aniline (CID 138985881) is 3-bromo-5-fluoro-4-(3-methoxypropoxy)aniline.
What is the SMILES notation for 3-bromo-5-fluoro-4-(3-methoxypropoxy)aniline?
The canonical SMILES for 3-bromo-5-fluoro-4-(3-methoxypropoxy)aniline is COCCCOc1c(F)cc(N)cc1Br.
What is the InChIKey of 3-bromo-5-fluoro-4-(3-methoxypropoxy)aniline?
The InChIKey is BLLJXHADYLXLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFNO2/c1-14-3-2-4-15-10-8(11)5-7(13)6-9(10)12/h5-6H,2-4,13H2,1H3.
What are the key properties of 3-bromo-5-fluoro-4-(3-methoxypropoxy)aniline?
3-bromo-5-fluoro-4-(3-methoxypropoxy)aniline has a molecular weight of 278.12 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-4-(3-methoxypropoxy)aniline is sourced from PubChem (CID 138985881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).