N-[2-(4-aminophenoxy)ethyl]-2-bromo-4-fluorobenzamide

C15H14BrFN2O2 — CID 61031991

IUPACN-[2-(4-aminophenoxy)ethyl]-2-bromo-4-fluorobenzamide
SMILESNc1ccc(OCCNC(=O)c2ccc(F)cc2Br)cc1
InChIInChI=1S/C15H14BrFN2O2/c16-14-9-10(17)1-6-13(14)15(20)19-7-8-21-12-4-2-11(18)3-5-12/h1-6,9H,7-8,18H2,(H,19,20)
InChIKeyCJPXEABTJQDDOT-UHFFFAOYSA-N
MW353.19 g/mol
LogP2.98
Rot. Bonds5

About N-[2-(4-aminophenoxy)ethyl]-2-bromo-4-fluorobenzamide

N-[2-(4-aminophenoxy)ethyl]-2-bromo-4-fluorobenzamide (PubChem CID 61031991) has the molecular formula C15H14BrFN2O2 and a molecular weight of 353.19 g/mol. Its IUPAC name is N-[2-(4-aminophenoxy)ethyl]-2-bromo-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-(4-aminophenoxy)ethyl]-2-bromo-4-fluorobenzamide
PubChem CID61031991
Molecular FormulaC15H14BrFN2O2
Molecular Weight353.19 g/mol
Exact Mass352.02
IUPAC NameN-[2-(4-aminophenoxy)ethyl]-2-bromo-4-fluorobenzamide
SMILESNc1ccc(OCCNC(=O)c2ccc(F)cc2Br)cc1
InChIInChI=1S/C15H14BrFN2O2/c16-14-9-10(17)1-6-13(14)15(20)19-7-8-21-12-4-2-11(18)3-5-12/h1-6,9H,7-8,18H2,(H,19,20)
InChIKeyCJPXEABTJQDDOT-UHFFFAOYSA-N
XLogP2.98
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-aminophenoxy)ethyl]-2-bromo-4-fluorobenzamide
CID 61032515
N-[2-(4-aminophenoxy)ethyl]-3-fluorobenzamide
CID 39373072
N-[2-(4-aminophenoxy)ethyl]-3,5-dibromobenzamide
CID 107971002
N-[2-(4-aminophenoxy)ethyl]-2,3-dihydroxybenzamide
CID 114343182
2-bromo-4-fluoro-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 60668712
2,4-difluoro-N-(2-phenoxyethyl)benzamide
CID 26676947
N-[2-(4-aminophenoxy)ethyl]-3,5-dichlorobenzamide
CID 61031479
2-bromo-N-(4-bromobutyl)-4-fluorobenzamide
CID 106845591
2-bromo-4-fluorobenzohydrazide
CID 16780865
2-bromo-4-fluoro-N-(3-methylbutyl)benzamide
CID 24700389
2-bromo-N-(3,3-dimethylbutyl)-4-fluorobenzamide
CID 115580238
2-bromo-4-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 60666175

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenoxy)ethyl]-2-bromo-4-fluorobenzamide?
The IUPAC name of N-[2-(4-aminophenoxy)ethyl]-2-bromo-4-fluorobenzamide (CID 61031991) is N-[2-(4-aminophenoxy)ethyl]-2-bromo-4-fluorobenzamide.
What is the SMILES notation for N-[2-(4-aminophenoxy)ethyl]-2-bromo-4-fluorobenzamide?
The canonical SMILES for N-[2-(4-aminophenoxy)ethyl]-2-bromo-4-fluorobenzamide is Nc1ccc(OCCNC(=O)c2ccc(F)cc2Br)cc1.
What is the InChIKey of N-[2-(4-aminophenoxy)ethyl]-2-bromo-4-fluorobenzamide?
The InChIKey is CJPXEABTJQDDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O2/c16-14-9-10(17)1-6-13(14)15(20)19-7-8-21-12-4-2-11(18)3-5-12/h1-6,9H,7-8,18H2,(H,19,20).
What are the key properties of N-[2-(4-aminophenoxy)ethyl]-2-bromo-4-fluorobenzamide?
N-[2-(4-aminophenoxy)ethyl]-2-bromo-4-fluorobenzamide has a molecular weight of 353.19 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenoxy)ethyl]-2-bromo-4-fluorobenzamide is sourced from PubChem (CID 61031991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).