1-(azetidin-3-yl)-3-(2-bromo-5-fluorophenyl)propan-2-one

C12H13BrFNO — CID 116582254

IUPAC1-(azetidin-3-yl)-3-(2-bromo-5-fluorophenyl)propan-2-one
SMILESO=C(Cc1cc(F)ccc1Br)CC1CNC1
InChIInChI=1S/C12H13BrFNO/c13-12-2-1-10(14)4-9(12)5-11(16)3-8-6-15-7-8/h1-2,4,8,15H,3,5-7H2
InChIKeyIGXOKMVUNPJNPF-UHFFFAOYSA-N
MW286.14 g/mol
LogP2.31
Rot. Bonds4

About 1-(azetidin-3-yl)-3-(2-bromo-5-fluorophenyl)propan-2-one

1-(azetidin-3-yl)-3-(2-bromo-5-fluorophenyl)propan-2-one (PubChem CID 116582254) has the molecular formula C12H13BrFNO and a molecular weight of 286.14 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-3-(2-bromo-5-fluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-(azetidin-3-yl)-3-(2-bromo-5-fluorophenyl)propan-2-one
PubChem CID116582254
Molecular FormulaC12H13BrFNO
Molecular Weight286.14 g/mol
Exact Mass285.02
IUPAC Name1-(azetidin-3-yl)-3-(2-bromo-5-fluorophenyl)propan-2-one
SMILESO=C(Cc1cc(F)ccc1Br)CC1CNC1
InChIInChI=1S/C12H13BrFNO/c13-12-2-1-10(14)4-9(12)5-11(16)3-8-6-15-7-8/h1-2,4,8,15H,3,5-7H2
InChIKeyIGXOKMVUNPJNPF-UHFFFAOYSA-N
XLogP2.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-5-fluorophenyl)-3-chloropropan-2-one
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4-amino-1-(2-bromo-5-fluorophenyl)-4-cyclopropylbutan-2-one
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1-(2-bromo-5-fluorophenyl)-3-(3-fluorophenyl)propan-2-one
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CID 116590617
1-(2-bromo-5-fluorophenyl)-3-(2-chlorophenyl)propan-2-one
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1-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one
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1-(2-bromo-5-fluorophenyl)-4-(propan-2-ylamino)butan-2-one
CID 116556409

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-3-(2-bromo-5-fluorophenyl)propan-2-one?
The IUPAC name of 1-(azetidin-3-yl)-3-(2-bromo-5-fluorophenyl)propan-2-one (CID 116582254) is 1-(azetidin-3-yl)-3-(2-bromo-5-fluorophenyl)propan-2-one.
What is the SMILES notation for 1-(azetidin-3-yl)-3-(2-bromo-5-fluorophenyl)propan-2-one?
The canonical SMILES for 1-(azetidin-3-yl)-3-(2-bromo-5-fluorophenyl)propan-2-one is O=C(Cc1cc(F)ccc1Br)CC1CNC1.
What is the InChIKey of 1-(azetidin-3-yl)-3-(2-bromo-5-fluorophenyl)propan-2-one?
The InChIKey is IGXOKMVUNPJNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO/c13-12-2-1-10(14)4-9(12)5-11(16)3-8-6-15-7-8/h1-2,4,8,15H,3,5-7H2.
What are the key properties of 1-(azetidin-3-yl)-3-(2-bromo-5-fluorophenyl)propan-2-one?
1-(azetidin-3-yl)-3-(2-bromo-5-fluorophenyl)propan-2-one has a molecular weight of 286.14 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-3-(2-bromo-5-fluorophenyl)propan-2-one is sourced from PubChem (CID 116582254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).