[(2R)-3-(4-bromo-3-fluoroanilino)-2-hydroxypropyl] butanoate

C13H17BrFNO3 — CID 145042325

IUPAC[(2R)-3-(4-bromo-3-fluoroanilino)-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OC[C@H](O)CNc1ccc(Br)c(F)c1
InChIInChI=1S/C13H17BrFNO3/c1-2-3-13(18)19-8-10(17)7-16-9-4-5-11(14)12(15)6-9/h4-6,10,16-17H,2-3,7-8H2,1H3/t10-/m1/s1
InChIKeyRFJBUKAKTHUQPJ-SNVBAGLBSA-N
MW334.19 g/mol
LogP2.70
Rot. Bonds7

About [(2R)-3-(4-bromo-3-fluoroanilino)-2-hydroxypropyl] butanoate

[(2R)-3-(4-bromo-3-fluoroanilino)-2-hydroxypropyl] butanoate (PubChem CID 145042325) has the molecular formula C13H17BrFNO3 and a molecular weight of 334.19 g/mol. Its IUPAC name is [(2R)-3-(4-bromo-3-fluoroanilino)-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[(2R)-3-(4-bromo-3-fluoroanilino)-2-hydroxypropyl] butanoate
PubChem CID145042325
Molecular FormulaC13H17BrFNO3
Molecular Weight334.19 g/mol
Exact Mass333.04
IUPAC Name[(2R)-3-(4-bromo-3-fluoroanilino)-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OC[C@H](O)CNc1ccc(Br)c(F)c1
InChIInChI=1S/C13H17BrFNO3/c1-2-3-13(18)19-8-10(17)7-16-9-4-5-11(14)12(15)6-9/h4-6,10,16-17H,2-3,7-8H2,1H3/t10-/m1/s1
InChIKeyRFJBUKAKTHUQPJ-SNVBAGLBSA-N
XLogP2.70
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-bromo-3-fluoroanilino)-2-hydroxypropyl] butanoate?
The IUPAC name of [(2R)-3-(4-bromo-3-fluoroanilino)-2-hydroxypropyl] butanoate (CID 145042325) is [(2R)-3-(4-bromo-3-fluoroanilino)-2-hydroxypropyl] butanoate.
What is the SMILES notation for [(2R)-3-(4-bromo-3-fluoroanilino)-2-hydroxypropyl] butanoate?
The canonical SMILES for [(2R)-3-(4-bromo-3-fluoroanilino)-2-hydroxypropyl] butanoate is CCCC(=O)OC[C@H](O)CNc1ccc(Br)c(F)c1.
What is the InChIKey of [(2R)-3-(4-bromo-3-fluoroanilino)-2-hydroxypropyl] butanoate?
The InChIKey is RFJBUKAKTHUQPJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17BrFNO3/c1-2-3-13(18)19-8-10(17)7-16-9-4-5-11(14)12(15)6-9/h4-6,10,16-17H,2-3,7-8H2,1H3/t10-/m1/s1.
What are the key properties of [(2R)-3-(4-bromo-3-fluoroanilino)-2-hydroxypropyl] butanoate?
[(2R)-3-(4-bromo-3-fluoroanilino)-2-hydroxypropyl] butanoate has a molecular weight of 334.19 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(4-bromo-3-fluoroanilino)-2-hydroxypropyl] butanoate is sourced from PubChem (CID 145042325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).