3-fluoro-N-(5-hydroxy-4-methylpentyl)-5-nitrobenzamide

C13H17FN2O4 — CID 103862016

IUPAC3-fluoro-N-(5-hydroxy-4-methylpentyl)-5-nitrobenzamide
SMILESCC(CO)CCCNC(=O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17FN2O4/c1-9(8-17)3-2-4-15-13(18)10-5-11(14)7-12(6-10)16(19)20/h5-7,9,17H,2-4,8H2,1H3,(H,15,18)
InChIKeySAGWDTYQKNLYGO-UHFFFAOYSA-N
MW284.29 g/mol
LogP1.87
Rot. Bonds7

About 3-fluoro-N-(5-hydroxy-4-methylpentyl)-5-nitrobenzamide

3-fluoro-N-(5-hydroxy-4-methylpentyl)-5-nitrobenzamide (PubChem CID 103862016) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 3-fluoro-N-(5-hydroxy-4-methylpentyl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-fluoro-N-(5-hydroxy-4-methylpentyl)-5-nitrobenzamide
PubChem CID103862016
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name3-fluoro-N-(5-hydroxy-4-methylpentyl)-5-nitrobenzamide
SMILESCC(CO)CCCNC(=O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17FN2O4/c1-9(8-17)3-2-4-15-13(18)10-5-11(14)7-12(6-10)16(19)20/h5-7,9,17H,2-4,8H2,1H3,(H,15,18)
InChIKeySAGWDTYQKNLYGO-UHFFFAOYSA-N
XLogP1.87
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 81448854
3-fluoro-N-(5-hydroxypentyl)-5-nitrobenzamide
CID 107318892
3-fluoro-N-[3-(methylamino)propyl]-5-nitrobenzamide
CID 81471141
N-(4-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzamide
CID 113273671
N-(4-bromo-2-methylbutyl)-3-fluoro-5-nitrobenzamide
CID 113276169
3,4,5-trifluoro-N-(5-hydroxy-4-methylpentyl)benzamide
CID 103861735
4-[(3-fluoro-5-nitrobenzoyl)amino]-2-hydroxybutanoic acid
CID 107831940
N-(5-chloro-4-methylpentyl)-3-methyl-5-nitrobenzamide
CID 106156824
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
3-fluoro-5-nitro-N-(3-sulfamoylpropyl)benzamide
CID 78953205
4-fluoro-N-(5-hydroxy-4-methylpentyl)benzamide
CID 103862038
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(5-hydroxy-4-methylpentyl)-5-nitrobenzamide?
The IUPAC name of 3-fluoro-N-(5-hydroxy-4-methylpentyl)-5-nitrobenzamide (CID 103862016) is 3-fluoro-N-(5-hydroxy-4-methylpentyl)-5-nitrobenzamide.
What is the SMILES notation for 3-fluoro-N-(5-hydroxy-4-methylpentyl)-5-nitrobenzamide?
The canonical SMILES for 3-fluoro-N-(5-hydroxy-4-methylpentyl)-5-nitrobenzamide is CC(CO)CCCNC(=O)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-fluoro-N-(5-hydroxy-4-methylpentyl)-5-nitrobenzamide?
The InChIKey is SAGWDTYQKNLYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-9(8-17)3-2-4-15-13(18)10-5-11(14)7-12(6-10)16(19)20/h5-7,9,17H,2-4,8H2,1H3,(H,15,18).
What are the key properties of 3-fluoro-N-(5-hydroxy-4-methylpentyl)-5-nitrobenzamide?
3-fluoro-N-(5-hydroxy-4-methylpentyl)-5-nitrobenzamide has a molecular weight of 284.29 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(5-hydroxy-4-methylpentyl)-5-nitrobenzamide is sourced from PubChem (CID 103862016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).