N-[(5-bromo-2-fluorophenyl)methyl]-4-ethoxybutanamide

C13H17BrFNO2 — CID 112728062

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-4-ethoxybutanamide
SMILESCCOCCCC(=O)NCc1cc(Br)ccc1F
InChIInChI=1S/C13H17BrFNO2/c1-2-18-7-3-4-13(17)16-9-10-8-11(14)5-6-12(10)15/h5-6,8H,2-4,7,9H2,1H3,(H,16,17)
InChIKeyXESMKNPBQIBXDT-UHFFFAOYSA-N
MW318.19 g/mol
LogP3.02
Rot. Bonds7

About N-[(5-bromo-2-fluorophenyl)methyl]-4-ethoxybutanamide

N-[(5-bromo-2-fluorophenyl)methyl]-4-ethoxybutanamide (PubChem CID 112728062) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-4-ethoxybutanamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-4-ethoxybutanamide
PubChem CID112728062
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-4-ethoxybutanamide
SMILESCCOCCCC(=O)NCc1cc(Br)ccc1F
InChIInChI=1S/C13H17BrFNO2/c1-2-18-7-3-4-13(17)16-9-10-8-11(14)5-6-12(10)15/h5-6,8H,2-4,7,9H2,1H3,(H,16,17)
InChIKeyXESMKNPBQIBXDT-UHFFFAOYSA-N
XLogP3.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]nonanamide
CID 65427676
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]propanamide
CID 61299082
N-[(5-bromo-2-fluorophenyl)methyl]-4-phenylbutanamide
CID 46485276
N-(4-bromo-2-ethylphenyl)-4-ethoxybutanamide
CID 81003248
1-[(5-bromo-2-fluorophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111946153
2-[2-[(4-ethoxybutanoylamino)methyl]phenyl]acetic acid
CID 81317970
N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxy-3-methylbutanamide
CID 103020675
N-[(5-bromo-2-fluorophenyl)methyl]-2-oxopropanamide
CID 115175686
N-[(5-bromothiophen-2-yl)methyl]-4-ethoxybutanamide
CID 112728063
4-amino-N-[(5-bromo-2-methylphenyl)methyl]butanamide
CID 115155319
3-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-1-methylurea
CID 78917173
4-bromo-N-(3-ethoxypropyl)-2-fluorobenzamide
CID 24691532

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-4-ethoxybutanamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-4-ethoxybutanamide (CID 112728062) is N-[(5-bromo-2-fluorophenyl)methyl]-4-ethoxybutanamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-4-ethoxybutanamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-4-ethoxybutanamide is CCOCCCC(=O)NCc1cc(Br)ccc1F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-4-ethoxybutanamide?
The InChIKey is XESMKNPBQIBXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-2-18-7-3-4-13(17)16-9-10-8-11(14)5-6-12(10)15/h5-6,8H,2-4,7,9H2,1H3,(H,16,17).
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-4-ethoxybutanamide?
N-[(5-bromo-2-fluorophenyl)methyl]-4-ethoxybutanamide has a molecular weight of 318.19 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-4-ethoxybutanamide is sourced from PubChem (CID 112728062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).