2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one

C17H23BrFNO2 — CID 58458217

IUPAC2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one
SMILESCC(C)C(=O)C(CNC1CCOCC1)c1ccc(Br)c(F)c1
InChIInChI=1S/C17H23BrFNO2/c1-11(2)17(21)14(10-20-13-5-7-22-8-6-13)12-3-4-15(18)16(19)9-12/h3-4,9,11,13-14,20H,5-8,10H2,1-2H3
InChIKeyFJKRKCOQNUXHGH-UHFFFAOYSA-N
MW372.28 g/mol
LogP3.67
Rot. Bonds6

About 2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one

2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one (PubChem CID 58458217) has the molecular formula C17H23BrFNO2 and a molecular weight of 372.28 g/mol. Its IUPAC name is 2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one.

Molecular Properties

Compound Name2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one
PubChem CID58458217
Molecular FormulaC17H23BrFNO2
Molecular Weight372.28 g/mol
Exact Mass371.09
IUPAC Name2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one
SMILESCC(C)C(=O)C(CNC1CCOCC1)c1ccc(Br)c(F)c1
InChIInChI=1S/C17H23BrFNO2/c1-11(2)17(21)14(10-20-13-5-7-22-8-6-13)12-3-4-15(18)16(19)9-12/h3-4,9,11,13-14,20H,5-8,10H2,1-2H3
InChIKeyFJKRKCOQNUXHGH-UHFFFAOYSA-N
XLogP3.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one?
The IUPAC name of 2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one (CID 58458217) is 2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one.
What is the SMILES notation for 2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one?
The canonical SMILES for 2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one is CC(C)C(=O)C(CNC1CCOCC1)c1ccc(Br)c(F)c1.
What is the InChIKey of 2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one?
The InChIKey is FJKRKCOQNUXHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrFNO2/c1-11(2)17(21)14(10-20-13-5-7-22-8-6-13)12-3-4-15(18)16(19)9-12/h3-4,9,11,13-14,20H,5-8,10H2,1-2H3.
What are the key properties of 2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one?
2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one has a molecular weight of 372.28 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one is sourced from PubChem (CID 58458217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).