2-(azetidin-3-ylidene)-N-[(5-bromo-2-fluorophenyl)methyl]propanamide

C13H14BrFN2O — CID 116677377

IUPAC2-(azetidin-3-ylidene)-N-[(5-bromo-2-fluorophenyl)methyl]propanamide
SMILESCC(C(=O)NCc1cc(Br)ccc1F)=C1CNC1
InChIInChI=1S/C13H14BrFN2O/c1-8(10-5-16-6-10)13(18)17-7-9-4-11(14)2-3-12(9)15/h2-4,16H,5-7H2,1H3,(H,17,18)
InChIKeyXSCCFTBEPXDKLU-UHFFFAOYSA-N
MW313.17 g/mol
LogP2.12
Rot. Bonds3

About 2-(azetidin-3-ylidene)-N-[(5-bromo-2-fluorophenyl)methyl]propanamide

2-(azetidin-3-ylidene)-N-[(5-bromo-2-fluorophenyl)methyl]propanamide (PubChem CID 116677377) has the molecular formula C13H14BrFN2O and a molecular weight of 313.17 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-N-[(5-bromo-2-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-N-[(5-bromo-2-fluorophenyl)methyl]propanamide
PubChem CID116677377
Molecular FormulaC13H14BrFN2O
Molecular Weight313.17 g/mol
Exact Mass312.03
IUPAC Name2-(azetidin-3-ylidene)-N-[(5-bromo-2-fluorophenyl)methyl]propanamide
SMILESCC(C(=O)NCc1cc(Br)ccc1F)=C1CNC1
InChIInChI=1S/C13H14BrFN2O/c1-8(10-5-16-6-10)13(18)17-7-9-4-11(14)2-3-12(9)15/h2-4,16H,5-7H2,1H3,(H,17,18)
InChIKeyXSCCFTBEPXDKLU-UHFFFAOYSA-N
XLogP2.12
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]-2-oxopropanamide
CID 115175686
2-(azetidin-3-ylidene)-N-(4-bromo-2-ethylphenyl)propanamide
CID 116678554
N-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 115171561
N-[(5-bromo-2-fluorophenyl)methyl]-4-fluorobenzamide
CID 46460791
N-[(5-bromo-2-fluorophenyl)methyl]-2,2,2-trifluoroacetamide
CID 55137134
1-amino-3-[(5-bromo-2-fluorophenyl)methyl]urea
CID 115192697
1-[(5-bromo-2-fluorophenyl)methyl]-3-cyclopropylurea
CID 47176805
1-acetyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 47162787
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]propanamide
CID 61299082
3-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-1-methylurea
CID 78917173
N-[(5-bromo-2-fluorophenyl)methyl]-1-methylcyclohexane-1-carboxamide
CID 106827402
N-[(5-bromo-2-fluorophenyl)methyl]-1-methylpiperazine-2-carboxamide
CID 115177804

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylidene)-N-[(5-bromo-2-fluorophenyl)methyl]propanamide?
The IUPAC name of 2-(azetidin-3-ylidene)-N-[(5-bromo-2-fluorophenyl)methyl]propanamide (CID 116677377) is 2-(azetidin-3-ylidene)-N-[(5-bromo-2-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 2-(azetidin-3-ylidene)-N-[(5-bromo-2-fluorophenyl)methyl]propanamide?
The canonical SMILES for 2-(azetidin-3-ylidene)-N-[(5-bromo-2-fluorophenyl)methyl]propanamide is CC(C(=O)NCc1cc(Br)ccc1F)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-N-[(5-bromo-2-fluorophenyl)methyl]propanamide?
The InChIKey is XSCCFTBEPXDKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O/c1-8(10-5-16-6-10)13(18)17-7-9-4-11(14)2-3-12(9)15/h2-4,16H,5-7H2,1H3,(H,17,18).
What are the key properties of 2-(azetidin-3-ylidene)-N-[(5-bromo-2-fluorophenyl)methyl]propanamide?
2-(azetidin-3-ylidene)-N-[(5-bromo-2-fluorophenyl)methyl]propanamide has a molecular weight of 313.17 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylidene)-N-[(5-bromo-2-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 116677377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).