N'-(4-bromo-2-fluorophenyl)-N-(3-hydroxypropyl)oxamide

C11H12BrFN2O3 — CID 47147951

IUPACN'-(4-bromo-2-fluorophenyl)-N-(3-hydroxypropyl)oxamide
SMILESO=C(NCCCO)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C11H12BrFN2O3/c12-7-2-3-9(8(13)6-7)15-11(18)10(17)14-4-1-5-16/h2-3,6,16H,1,4-5H2,(H,14,17)(H,15,18)
InChIKeyDSBSWIYQZFHEBI-UHFFFAOYSA-N
MW319.13 g/mol
LogP1.03
Rot. Bonds4

About N'-(4-bromo-2-fluorophenyl)-N-(3-hydroxypropyl)oxamide

N'-(4-bromo-2-fluorophenyl)-N-(3-hydroxypropyl)oxamide (PubChem CID 47147951) has the molecular formula C11H12BrFN2O3 and a molecular weight of 319.13 g/mol. Its IUPAC name is N'-(4-bromo-2-fluorophenyl)-N-(3-hydroxypropyl)oxamide.

Molecular Properties

Compound NameN'-(4-bromo-2-fluorophenyl)-N-(3-hydroxypropyl)oxamide
PubChem CID47147951
Molecular FormulaC11H12BrFN2O3
Molecular Weight319.13 g/mol
Exact Mass318.00
IUPAC NameN'-(4-bromo-2-fluorophenyl)-N-(3-hydroxypropyl)oxamide
SMILESO=C(NCCCO)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C11H12BrFN2O3/c12-7-2-3-9(8(13)6-7)15-11(18)10(17)14-4-1-5-16/h2-3,6,16H,1,4-5H2,(H,14,17)(H,15,18)
InChIKeyDSBSWIYQZFHEBI-UHFFFAOYSA-N
XLogP1.03
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.13
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(4-bromo-2-fluorophenyl)-N-(3-hydroxypropyl)oxamide?
The IUPAC name of N'-(4-bromo-2-fluorophenyl)-N-(3-hydroxypropyl)oxamide (CID 47147951) is N'-(4-bromo-2-fluorophenyl)-N-(3-hydroxypropyl)oxamide.
What is the SMILES notation for N'-(4-bromo-2-fluorophenyl)-N-(3-hydroxypropyl)oxamide?
The canonical SMILES for N'-(4-bromo-2-fluorophenyl)-N-(3-hydroxypropyl)oxamide is O=C(NCCCO)C(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of N'-(4-bromo-2-fluorophenyl)-N-(3-hydroxypropyl)oxamide?
The InChIKey is DSBSWIYQZFHEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O3/c12-7-2-3-9(8(13)6-7)15-11(18)10(17)14-4-1-5-16/h2-3,6,16H,1,4-5H2,(H,14,17)(H,15,18).
What are the key properties of N'-(4-bromo-2-fluorophenyl)-N-(3-hydroxypropyl)oxamide?
N'-(4-bromo-2-fluorophenyl)-N-(3-hydroxypropyl)oxamide has a molecular weight of 319.13 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromo-2-fluorophenyl)-N-(3-hydroxypropyl)oxamide is sourced from PubChem (CID 47147951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).