5-[(5-bromo-2-fluorophenyl)methylamino]-5-oxopentanoic acid

C12H13BrFNO3 — CID 61299268

IUPAC5-[(5-bromo-2-fluorophenyl)methylamino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)NCc1cc(Br)ccc1F
InChIInChI=1S/C12H13BrFNO3/c13-9-4-5-10(14)8(6-9)7-15-11(16)2-1-3-12(17)18/h4-6H,1-3,7H2,(H,15,16)(H,17,18)
InChIKeyWUIJIQILGJYGHC-UHFFFAOYSA-N
MW318.14 g/mol
LogP2.46
Rot. Bonds6

About 5-[(5-bromo-2-fluorophenyl)methylamino]-5-oxopentanoic acid

5-[(5-bromo-2-fluorophenyl)methylamino]-5-oxopentanoic acid (PubChem CID 61299268) has the molecular formula C12H13BrFNO3 and a molecular weight of 318.14 g/mol. Its IUPAC name is 5-[(5-bromo-2-fluorophenyl)methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(5-bromo-2-fluorophenyl)methylamino]-5-oxopentanoic acid
PubChem CID61299268
Molecular FormulaC12H13BrFNO3
Molecular Weight318.14 g/mol
Exact Mass317.01
IUPAC Name5-[(5-bromo-2-fluorophenyl)methylamino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)NCc1cc(Br)ccc1F
InChIInChI=1S/C12H13BrFNO3/c13-9-4-5-10(14)8(6-9)7-15-11(16)2-1-3-12(17)18/h4-6H,1-3,7H2,(H,15,16)(H,17,18)
InChIKeyWUIJIQILGJYGHC-UHFFFAOYSA-N
XLogP2.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-fluorophenyl)methylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[(5-bromo-2-fluorophenyl)methylamino]-5-oxopentanoic acid (CID 61299268) is 5-[(5-bromo-2-fluorophenyl)methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(5-bromo-2-fluorophenyl)methylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[(5-bromo-2-fluorophenyl)methylamino]-5-oxopentanoic acid is O=C(O)CCCC(=O)NCc1cc(Br)ccc1F.
What is the InChIKey of 5-[(5-bromo-2-fluorophenyl)methylamino]-5-oxopentanoic acid?
The InChIKey is WUIJIQILGJYGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO3/c13-9-4-5-10(14)8(6-9)7-15-11(16)2-1-3-12(17)18/h4-6H,1-3,7H2,(H,15,16)(H,17,18).
What are the key properties of 5-[(5-bromo-2-fluorophenyl)methylamino]-5-oxopentanoic acid?
5-[(5-bromo-2-fluorophenyl)methylamino]-5-oxopentanoic acid has a molecular weight of 318.14 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-fluorophenyl)methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 61299268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).