3-(4-bromo-2-fluoroanilino)butane-1,2-diol

C10H13BrFNO2 — CID 123369851

IUPAC3-(4-bromo-2-fluoroanilino)butane-1,2-diol
SMILESCC(Nc1ccc(Br)cc1F)C(O)CO
InChIInChI=1S/C10H13BrFNO2/c1-6(10(15)5-14)13-9-3-2-7(11)4-8(9)12/h2-4,6,10,13-15H,5H2,1H3
InChIKeyDWTKUELXPAAWMT-UHFFFAOYSA-N
MW278.12 g/mol
LogP1.74
Rot. Bonds4

About 3-(4-bromo-2-fluoroanilino)butane-1,2-diol

3-(4-bromo-2-fluoroanilino)butane-1,2-diol (PubChem CID 123369851) has the molecular formula C10H13BrFNO2 and a molecular weight of 278.12 g/mol. Its IUPAC name is 3-(4-bromo-2-fluoroanilino)butane-1,2-diol.

Molecular Properties

Compound Name3-(4-bromo-2-fluoroanilino)butane-1,2-diol
PubChem CID123369851
Molecular FormulaC10H13BrFNO2
Molecular Weight278.12 g/mol
Exact Mass277.01
IUPAC Name3-(4-bromo-2-fluoroanilino)butane-1,2-diol
SMILESCC(Nc1ccc(Br)cc1F)C(O)CO
InChIInChI=1S/C10H13BrFNO2/c1-6(10(15)5-14)13-9-3-2-7(11)4-8(9)12/h2-4,6,10,13-15H,5H2,1H3
InChIKeyDWTKUELXPAAWMT-UHFFFAOYSA-N
XLogP1.74
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.12
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluoroanilino)butane-1,2-diol?
The IUPAC name of 3-(4-bromo-2-fluoroanilino)butane-1,2-diol (CID 123369851) is 3-(4-bromo-2-fluoroanilino)butane-1,2-diol.
What is the SMILES notation for 3-(4-bromo-2-fluoroanilino)butane-1,2-diol?
The canonical SMILES for 3-(4-bromo-2-fluoroanilino)butane-1,2-diol is CC(Nc1ccc(Br)cc1F)C(O)CO.
What is the InChIKey of 3-(4-bromo-2-fluoroanilino)butane-1,2-diol?
The InChIKey is DWTKUELXPAAWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFNO2/c1-6(10(15)5-14)13-9-3-2-7(11)4-8(9)12/h2-4,6,10,13-15H,5H2,1H3.
What are the key properties of 3-(4-bromo-2-fluoroanilino)butane-1,2-diol?
3-(4-bromo-2-fluoroanilino)butane-1,2-diol has a molecular weight of 278.12 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluoroanilino)butane-1,2-diol is sourced from PubChem (CID 123369851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).