3-(4-bromo-2-fluoroanilino)-5-phenyl-5-propan-2-yloxolan-2-one

C19H19BrFNO2 — CID 10157306

IUPAC3-(4-bromo-2-fluoroanilino)-5-phenyl-5-propan-2-yloxolan-2-one
SMILESCC(C)C1(c2ccccc2)CC(Nc2ccc(Br)cc2F)C(=O)O1
InChIInChI=1S/C19H19BrFNO2/c1-12(2)19(13-6-4-3-5-7-13)11-17(18(23)24-19)22-16-9-8-14(20)10-15(16)21/h3-10,12,17,22H,11H2,1-2H3
InChIKeyFCHJPTADOOWEKU-UHFFFAOYSA-N
MW392.27 g/mol
LogP4.87
Rot. Bonds4

About 3-(4-bromo-2-fluoroanilino)-5-phenyl-5-propan-2-yloxolan-2-one

3-(4-bromo-2-fluoroanilino)-5-phenyl-5-propan-2-yloxolan-2-one (PubChem CID 10157306) has the molecular formula C19H19BrFNO2 and a molecular weight of 392.27 g/mol. Its IUPAC name is 3-(4-bromo-2-fluoroanilino)-5-phenyl-5-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name3-(4-bromo-2-fluoroanilino)-5-phenyl-5-propan-2-yloxolan-2-one
PubChem CID10157306
Molecular FormulaC19H19BrFNO2
Molecular Weight392.27 g/mol
Exact Mass391.06
IUPAC Name3-(4-bromo-2-fluoroanilino)-5-phenyl-5-propan-2-yloxolan-2-one
SMILESCC(C)C1(c2ccccc2)CC(Nc2ccc(Br)cc2F)C(=O)O1
InChIInChI=1S/C19H19BrFNO2/c1-12(2)19(13-6-4-3-5-7-13)11-17(18(23)24-19)22-16-9-8-14(20)10-15(16)21/h3-10,12,17,22H,11H2,1-2H3
InChIKeyFCHJPTADOOWEKU-UHFFFAOYSA-N
XLogP4.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluoroanilino)-5-phenyl-5-propan-2-yloxolan-2-one?
The IUPAC name of 3-(4-bromo-2-fluoroanilino)-5-phenyl-5-propan-2-yloxolan-2-one (CID 10157306) is 3-(4-bromo-2-fluoroanilino)-5-phenyl-5-propan-2-yloxolan-2-one.
What is the SMILES notation for 3-(4-bromo-2-fluoroanilino)-5-phenyl-5-propan-2-yloxolan-2-one?
The canonical SMILES for 3-(4-bromo-2-fluoroanilino)-5-phenyl-5-propan-2-yloxolan-2-one is CC(C)C1(c2ccccc2)CC(Nc2ccc(Br)cc2F)C(=O)O1.
What is the InChIKey of 3-(4-bromo-2-fluoroanilino)-5-phenyl-5-propan-2-yloxolan-2-one?
The InChIKey is FCHJPTADOOWEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFNO2/c1-12(2)19(13-6-4-3-5-7-13)11-17(18(23)24-19)22-16-9-8-14(20)10-15(16)21/h3-10,12,17,22H,11H2,1-2H3.
What are the key properties of 3-(4-bromo-2-fluoroanilino)-5-phenyl-5-propan-2-yloxolan-2-one?
3-(4-bromo-2-fluoroanilino)-5-phenyl-5-propan-2-yloxolan-2-one has a molecular weight of 392.27 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluoroanilino)-5-phenyl-5-propan-2-yloxolan-2-one is sourced from PubChem (CID 10157306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).