1-(5-bromo-2-fluoroanilino)-3-(2-ethoxyethoxy)propan-2-ol

C13H19BrFNO3 — CID 54938773

IUPAC1-(5-bromo-2-fluoroanilino)-3-(2-ethoxyethoxy)propan-2-ol
SMILESCCOCCOCC(O)CNc1cc(Br)ccc1F
InChIInChI=1S/C13H19BrFNO3/c1-2-18-5-6-19-9-11(17)8-16-13-7-10(14)3-4-12(13)15/h3-4,7,11,16-17H,2,5-6,8-9H2,1H3
InChIKeyNJJFARYVEWDDGK-UHFFFAOYSA-N
MW336.20 g/mol
LogP2.41
Rot. Bonds9

About 1-(5-bromo-2-fluoroanilino)-3-(2-ethoxyethoxy)propan-2-ol

1-(5-bromo-2-fluoroanilino)-3-(2-ethoxyethoxy)propan-2-ol (PubChem CID 54938773) has the molecular formula C13H19BrFNO3 and a molecular weight of 336.20 g/mol. Its IUPAC name is 1-(5-bromo-2-fluoroanilino)-3-(2-ethoxyethoxy)propan-2-ol.

Molecular Properties

Compound Name1-(5-bromo-2-fluoroanilino)-3-(2-ethoxyethoxy)propan-2-ol
PubChem CID54938773
Molecular FormulaC13H19BrFNO3
Molecular Weight336.20 g/mol
Exact Mass335.05
IUPAC Name1-(5-bromo-2-fluoroanilino)-3-(2-ethoxyethoxy)propan-2-ol
SMILESCCOCCOCC(O)CNc1cc(Br)ccc1F
InChIInChI=1S/C13H19BrFNO3/c1-2-18-5-6-19-9-11(17)8-16-13-7-10(14)3-4-12(13)15/h3-4,7,11,16-17H,2,5-6,8-9H2,1H3
InChIKeyNJJFARYVEWDDGK-UHFFFAOYSA-N
XLogP2.41
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluoroanilino)-3-(2-ethoxyethoxy)propan-2-ol?
The IUPAC name of 1-(5-bromo-2-fluoroanilino)-3-(2-ethoxyethoxy)propan-2-ol (CID 54938773) is 1-(5-bromo-2-fluoroanilino)-3-(2-ethoxyethoxy)propan-2-ol.
What is the SMILES notation for 1-(5-bromo-2-fluoroanilino)-3-(2-ethoxyethoxy)propan-2-ol?
The canonical SMILES for 1-(5-bromo-2-fluoroanilino)-3-(2-ethoxyethoxy)propan-2-ol is CCOCCOCC(O)CNc1cc(Br)ccc1F.
What is the InChIKey of 1-(5-bromo-2-fluoroanilino)-3-(2-ethoxyethoxy)propan-2-ol?
The InChIKey is NJJFARYVEWDDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO3/c1-2-18-5-6-19-9-11(17)8-16-13-7-10(14)3-4-12(13)15/h3-4,7,11,16-17H,2,5-6,8-9H2,1H3.
What are the key properties of 1-(5-bromo-2-fluoroanilino)-3-(2-ethoxyethoxy)propan-2-ol?
1-(5-bromo-2-fluoroanilino)-3-(2-ethoxyethoxy)propan-2-ol has a molecular weight of 336.20 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluoroanilino)-3-(2-ethoxyethoxy)propan-2-ol is sourced from PubChem (CID 54938773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).