5-amino-2-bromo-4-fluoro-N-[1-(oxolan-2-yl)ethyl]benzamide

C13H16BrFN2O2 — CID 62816463

IUPAC5-amino-2-bromo-4-fluoro-N-[1-(oxolan-2-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cc(N)c(F)cc1Br)C1CCCO1
InChIInChI=1S/C13H16BrFN2O2/c1-7(12-3-2-4-19-12)17-13(18)8-5-11(16)10(15)6-9(8)14/h5-7,12H,2-4,16H2,1H3,(H,17,18)
InChIKeyYHCQHTUZKHYWRJ-UHFFFAOYSA-N
MW331.19 g/mol
LogP2.47
Rot. Bonds3

About 5-amino-2-bromo-4-fluoro-N-[1-(oxolan-2-yl)ethyl]benzamide

5-amino-2-bromo-4-fluoro-N-[1-(oxolan-2-yl)ethyl]benzamide (PubChem CID 62816463) has the molecular formula C13H16BrFN2O2 and a molecular weight of 331.19 g/mol. Its IUPAC name is 5-amino-2-bromo-4-fluoro-N-[1-(oxolan-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name5-amino-2-bromo-4-fluoro-N-[1-(oxolan-2-yl)ethyl]benzamide
PubChem CID62816463
Molecular FormulaC13H16BrFN2O2
Molecular Weight331.19 g/mol
Exact Mass330.04
IUPAC Name5-amino-2-bromo-4-fluoro-N-[1-(oxolan-2-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cc(N)c(F)cc1Br)C1CCCO1
InChIInChI=1S/C13H16BrFN2O2/c1-7(12-3-2-4-19-12)17-13(18)8-5-11(16)10(15)6-9(8)14/h5-7,12H,2-4,16H2,1H3,(H,17,18)
InChIKeyYHCQHTUZKHYWRJ-UHFFFAOYSA-N
XLogP2.47
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 62648709
5-amino-2-chloro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 43533754
5-amino-2-bromo-4-fluoro-N-pentan-3-ylbenzamide
CID 55118098
5-amino-N-(1-amino-1-oxopropan-2-yl)-2-bromo-4-fluorobenzamide
CID 55118572
5-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-2-N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]thiophene-2,5-dicarboxamide
CID 98786018
2,3,4,5,6-pentafluoro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 6466404
3,5-dimethyl-N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]benzamide
CID 27233431
2-chloro-N-[1-(oxolan-2-yl)ethyl]-5-sulfamoylbenzamide
CID 60966372
5-amino-2-bromo-4-fluoro-N-(3-methylpentan-2-yl)benzamide
CID 62816658
3-amino-N-[1-(oxolan-2-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 64523047
2-(2-bromo-4-fluorophenoxy)-N-[1-(oxolan-2-yl)ethyl]pyridine-3-carboxamide
CID 71893565
5-amino-2-bromo-4-fluoro-N-(1-piperidin-1-ylpropan-2-yl)benzamide
CID 62815269

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-bromo-4-fluoro-N-[1-(oxolan-2-yl)ethyl]benzamide?
The IUPAC name of 5-amino-2-bromo-4-fluoro-N-[1-(oxolan-2-yl)ethyl]benzamide (CID 62816463) is 5-amino-2-bromo-4-fluoro-N-[1-(oxolan-2-yl)ethyl]benzamide.
What is the SMILES notation for 5-amino-2-bromo-4-fluoro-N-[1-(oxolan-2-yl)ethyl]benzamide?
The canonical SMILES for 5-amino-2-bromo-4-fluoro-N-[1-(oxolan-2-yl)ethyl]benzamide is CC(NC(=O)c1cc(N)c(F)cc1Br)C1CCCO1.
What is the InChIKey of 5-amino-2-bromo-4-fluoro-N-[1-(oxolan-2-yl)ethyl]benzamide?
The InChIKey is YHCQHTUZKHYWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O2/c1-7(12-3-2-4-19-12)17-13(18)8-5-11(16)10(15)6-9(8)14/h5-7,12H,2-4,16H2,1H3,(H,17,18).
What are the key properties of 5-amino-2-bromo-4-fluoro-N-[1-(oxolan-2-yl)ethyl]benzamide?
5-amino-2-bromo-4-fluoro-N-[1-(oxolan-2-yl)ethyl]benzamide has a molecular weight of 331.19 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-bromo-4-fluoro-N-[1-(oxolan-2-yl)ethyl]benzamide is sourced from PubChem (CID 62816463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).