2,5-difluoro-N-(4-hydroxypentan-2-yl)-3-nitrobenzamide

C12H14F2N2O4 — CID 107122263

IUPAC2,5-difluoro-N-(4-hydroxypentan-2-yl)-3-nitrobenzamide
SMILESCC(O)CC(C)NC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H14F2N2O4/c1-6(3-7(2)17)15-12(18)9-4-8(13)5-10(11(9)14)16(19)20/h4-7,17H,3H2,1-2H3,(H,15,18)
InChIKeyFPQQXBXXEJAYFY-UHFFFAOYSA-N
MW288.25 g/mol
LogP1.76
Rot. Bonds5

About 2,5-difluoro-N-(4-hydroxypentan-2-yl)-3-nitrobenzamide

2,5-difluoro-N-(4-hydroxypentan-2-yl)-3-nitrobenzamide (PubChem CID 107122263) has the molecular formula C12H14F2N2O4 and a molecular weight of 288.25 g/mol. Its IUPAC name is 2,5-difluoro-N-(4-hydroxypentan-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2,5-difluoro-N-(4-hydroxypentan-2-yl)-3-nitrobenzamide
PubChem CID107122263
Molecular FormulaC12H14F2N2O4
Molecular Weight288.25 g/mol
Exact Mass288.09
IUPAC Name2,5-difluoro-N-(4-hydroxypentan-2-yl)-3-nitrobenzamide
SMILESCC(O)CC(C)NC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H14F2N2O4/c1-6(3-7(2)17)15-12(18)9-4-8(13)5-10(11(9)14)16(19)20/h4-7,17H,3H2,1-2H3,(H,15,18)
InChIKeyFPQQXBXXEJAYFY-UHFFFAOYSA-N
XLogP1.76
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid
CID 107121579
2,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide
CID 107122292
N-(1-amino-1-oxopropan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107121809
(2R)-2-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid
CID 107121611
N-(1-aminobutan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107122653
N-(2,3-dimethylbutyl)-2,5-difluoro-3-nitrobenzamide
CID 107122121
2,5-difluoro-N-hydroxy-3-nitrobenzamide
CID 107122467
2-fluoro-N-(4-hydroxypentan-2-yl)-5-nitrobenzamide
CID 113376183
N-(3-bromo-2-methylbutan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107123556
2,5-difluoro-N-(1-methoxypentan-2-yl)-3-nitrobenzamide
CID 107122109
2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-3-nitrobenzamide
CID 107122103
3,5-difluoro-N-[(2R,4R)-4-hydroxypentan-2-yl]benzamide
CID 97350116

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-(4-hydroxypentan-2-yl)-3-nitrobenzamide?
The IUPAC name of 2,5-difluoro-N-(4-hydroxypentan-2-yl)-3-nitrobenzamide (CID 107122263) is 2,5-difluoro-N-(4-hydroxypentan-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 2,5-difluoro-N-(4-hydroxypentan-2-yl)-3-nitrobenzamide?
The canonical SMILES for 2,5-difluoro-N-(4-hydroxypentan-2-yl)-3-nitrobenzamide is CC(O)CC(C)NC(=O)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of 2,5-difluoro-N-(4-hydroxypentan-2-yl)-3-nitrobenzamide?
The InChIKey is FPQQXBXXEJAYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O4/c1-6(3-7(2)17)15-12(18)9-4-8(13)5-10(11(9)14)16(19)20/h4-7,17H,3H2,1-2H3,(H,15,18).
What are the key properties of 2,5-difluoro-N-(4-hydroxypentan-2-yl)-3-nitrobenzamide?
2,5-difluoro-N-(4-hydroxypentan-2-yl)-3-nitrobenzamide has a molecular weight of 288.25 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-(4-hydroxypentan-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 107122263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).