3-(3-bromo-5-fluoroanilino)-1-cyclopropylpyrrolidin-2-one

C13H14BrFN2O — CID 84586039

IUPAC3-(3-bromo-5-fluoroanilino)-1-cyclopropylpyrrolidin-2-one
SMILESO=C1C(Nc2cc(F)cc(Br)c2)CCN1C1CC1
InChIInChI=1S/C13H14BrFN2O/c14-8-5-9(15)7-10(6-8)16-12-3-4-17(13(12)18)11-1-2-11/h5-7,11-12,16H,1-4H2
InChIKeyOWMURLIMBKMXSZ-UHFFFAOYSA-N
MW313.17 g/mol
LogP2.76
Rot. Bonds3

About 3-(3-bromo-5-fluoroanilino)-1-cyclopropylpyrrolidin-2-one

3-(3-bromo-5-fluoroanilino)-1-cyclopropylpyrrolidin-2-one (PubChem CID 84586039) has the molecular formula C13H14BrFN2O and a molecular weight of 313.17 g/mol. Its IUPAC name is 3-(3-bromo-5-fluoroanilino)-1-cyclopropylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(3-bromo-5-fluoroanilino)-1-cyclopropylpyrrolidin-2-one
PubChem CID84586039
Molecular FormulaC13H14BrFN2O
Molecular Weight313.17 g/mol
Exact Mass312.03
IUPAC Name3-(3-bromo-5-fluoroanilino)-1-cyclopropylpyrrolidin-2-one
SMILESO=C1C(Nc2cc(F)cc(Br)c2)CCN1C1CC1
InChIInChI=1S/C13H14BrFN2O/c14-8-5-9(15)7-10(6-8)16-12-3-4-17(13(12)18)11-1-2-11/h5-7,11-12,16H,1-4H2
InChIKeyOWMURLIMBKMXSZ-UHFFFAOYSA-N
XLogP2.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-fluoroanilino)-1-cyclopropylpyrrolidin-2-one?
The IUPAC name of 3-(3-bromo-5-fluoroanilino)-1-cyclopropylpyrrolidin-2-one (CID 84586039) is 3-(3-bromo-5-fluoroanilino)-1-cyclopropylpyrrolidin-2-one.
What is the SMILES notation for 3-(3-bromo-5-fluoroanilino)-1-cyclopropylpyrrolidin-2-one?
The canonical SMILES for 3-(3-bromo-5-fluoroanilino)-1-cyclopropylpyrrolidin-2-one is O=C1C(Nc2cc(F)cc(Br)c2)CCN1C1CC1.
What is the InChIKey of 3-(3-bromo-5-fluoroanilino)-1-cyclopropylpyrrolidin-2-one?
The InChIKey is OWMURLIMBKMXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O/c14-8-5-9(15)7-10(6-8)16-12-3-4-17(13(12)18)11-1-2-11/h5-7,11-12,16H,1-4H2.
What are the key properties of 3-(3-bromo-5-fluoroanilino)-1-cyclopropylpyrrolidin-2-one?
3-(3-bromo-5-fluoroanilino)-1-cyclopropylpyrrolidin-2-one has a molecular weight of 313.17 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-fluoroanilino)-1-cyclopropylpyrrolidin-2-one is sourced from PubChem (CID 84586039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).