2,5-difluoro-N-(5-hydroxypentyl)-3-nitrobenzamide

C12H14F2N2O4 — CID 107317184

IUPAC2,5-difluoro-N-(5-hydroxypentyl)-3-nitrobenzamide
SMILESO=C(NCCCCCO)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H14F2N2O4/c13-8-6-9(11(14)10(7-8)16(19)20)12(18)15-4-2-1-3-5-17/h6-7,17H,1-5H2,(H,15,18)
InChIKeyHLTQAAQIQTVMRW-UHFFFAOYSA-N
MW288.25 g/mol
LogP1.77
Rot. Bonds7

About 2,5-difluoro-N-(5-hydroxypentyl)-3-nitrobenzamide

2,5-difluoro-N-(5-hydroxypentyl)-3-nitrobenzamide (PubChem CID 107317184) has the molecular formula C12H14F2N2O4 and a molecular weight of 288.25 g/mol. Its IUPAC name is 2,5-difluoro-N-(5-hydroxypentyl)-3-nitrobenzamide.

Molecular Properties

Compound Name2,5-difluoro-N-(5-hydroxypentyl)-3-nitrobenzamide
PubChem CID107317184
Molecular FormulaC12H14F2N2O4
Molecular Weight288.25 g/mol
Exact Mass288.09
IUPAC Name2,5-difluoro-N-(5-hydroxypentyl)-3-nitrobenzamide
SMILESO=C(NCCCCCO)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H14F2N2O4/c13-8-6-9(11(14)10(7-8)16(19)20)12(18)15-4-2-1-3-5-17/h6-7,17H,1-5H2,(H,15,18)
InChIKeyHLTQAAQIQTVMRW-UHFFFAOYSA-N
XLogP1.77
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 51.77
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

N-(2-aminoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107121636
N-(2-bromoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107122528
N-(3-ethoxypropyl)-2,5-difluoro-3-nitrobenzamide
CID 107121702
2,5-difluoro-N-hydroxy-3-nitrobenzamide
CID 107122467
3-amino-2,5-difluoro-N-(6-hydroxyhexyl)benzamide
CID 107843161
2,5-difluoro-N-[3-(methylamino)-3-oxopropyl]-3-nitrobenzamide
CID 107122001
3-fluoro-N-(5-hydroxypentyl)-5-nitrobenzamide
CID 107318892
2-fluoro-N-(5-hydroxypentyl)-4-nitrobenzamide
CID 107318410
N-(2,3-dimethylbutyl)-2,5-difluoro-3-nitrobenzamide
CID 107122121
5-fluoro-N-hexyl-2-nitrobenzamide
CID 61041520
N-(3-bromo-2,2-dimethylpropyl)-2,5-difluoro-3-nitrobenzamide
CID 107123522
N-(2-ethoxy-2-methylpropyl)-2,5-difluoro-3-nitrobenzamide
CID 107122397

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-(5-hydroxypentyl)-3-nitrobenzamide?
The IUPAC name of 2,5-difluoro-N-(5-hydroxypentyl)-3-nitrobenzamide (CID 107317184) is 2,5-difluoro-N-(5-hydroxypentyl)-3-nitrobenzamide.
What is the SMILES notation for 2,5-difluoro-N-(5-hydroxypentyl)-3-nitrobenzamide?
The canonical SMILES for 2,5-difluoro-N-(5-hydroxypentyl)-3-nitrobenzamide is O=C(NCCCCCO)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of 2,5-difluoro-N-(5-hydroxypentyl)-3-nitrobenzamide?
The InChIKey is HLTQAAQIQTVMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O4/c13-8-6-9(11(14)10(7-8)16(19)20)12(18)15-4-2-1-3-5-17/h6-7,17H,1-5H2,(H,15,18).
What are the key properties of 2,5-difluoro-N-(5-hydroxypentyl)-3-nitrobenzamide?
2,5-difluoro-N-(5-hydroxypentyl)-3-nitrobenzamide has a molecular weight of 288.25 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-(5-hydroxypentyl)-3-nitrobenzamide is sourced from PubChem (CID 107317184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).