3-bromo-4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide

C13H17BrFN3O2 — CID 107956471

IUPAC3-bromo-4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide
SMILESCCC(CC)(NC(=O)c1ccc(F)c(Br)c1)/C(N)=N/O
InChIInChI=1S/C13H17BrFN3O2/c1-3-13(4-2,12(16)18-20)17-11(19)8-5-6-10(15)9(14)7-8/h5-7,20H,3-4H2,1-2H3,(H2,16,18)(H,17,19)
InChIKeyFNYIVVHERXMAIN-UHFFFAOYSA-N
MW346.20 g/mol
LogP2.62
Rot. Bonds5

About 3-bromo-4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide

3-bromo-4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide (PubChem CID 107956471) has the molecular formula C13H17BrFN3O2 and a molecular weight of 346.20 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide
PubChem CID107956471
Molecular FormulaC13H17BrFN3O2
Molecular Weight346.20 g/mol
Exact Mass345.05
IUPAC Name3-bromo-4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide
SMILESCCC(CC)(NC(=O)c1ccc(F)c(Br)c1)/C(N)=N/O
InChIInChI=1S/C13H17BrFN3O2/c1-3-13(4-2,12(16)18-20)17-11(19)8-5-6-10(15)9(14)7-8/h5-7,20H,3-4H2,1-2H3,(H2,16,18)(H,17,19)
InChIKeyFNYIVVHERXMAIN-UHFFFAOYSA-N
XLogP2.62
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methoxybenzamide
CID 81289261
3-bromo-N-(3-ethylpentan-3-yl)-4-fluorobenzamide
CID 113244906
5-bromo-N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiophene-3-carboxamide
CID 114021716
N-[(1Z)-1-amino-1-hydroxyimino-2-methylbutan-2-yl]-3-bromo-4-methylbenzamide
CID 81476900
2,4-dichloro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide
CID 61134108
3-bromo-4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 103944773
3-bromo-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]pyridine-2-carboxamide
CID 107525349
2,5-dibromo-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]thiophene-3-carboxamide
CID 107965106
N-[(1Z)-1-amino-1-hydroxyimino-2-methylbutan-2-yl]-4-chloro-3-fluorobenzamide
CID 107992396
5-(3-bromo-4-fluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 104779738
2-[(3-amino-4-bromobenzoyl)amino]-2-ethylbutanoic acid
CID 107813199
3-bromo-N-[2-(4-bromophenyl)propan-2-yl]-4-fluorobenzamide
CID 107951863

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide?
The IUPAC name of 3-bromo-4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide (CID 107956471) is 3-bromo-4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide.
What is the SMILES notation for 3-bromo-4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide?
The canonical SMILES for 3-bromo-4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide is CCC(CC)(NC(=O)c1ccc(F)c(Br)c1)/C(N)=N/O.
What is the InChIKey of 3-bromo-4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide?
The InChIKey is FNYIVVHERXMAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN3O2/c1-3-13(4-2,12(16)18-20)17-11(19)8-5-6-10(15)9(14)7-8/h5-7,20H,3-4H2,1-2H3,(H2,16,18)(H,17,19).
What are the key properties of 3-bromo-4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide?
3-bromo-4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide has a molecular weight of 346.20 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide is sourced from PubChem (CID 107956471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).