2-fluoro-3-methyl-N-(3-methylbutyl)-5-nitrobenzamide

C13H17FN2O3 — CID 103297088

IUPAC2-fluoro-3-methyl-N-(3-methylbutyl)-5-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])cc(C(=O)NCCC(C)C)c1F
InChIInChI=1S/C13H17FN2O3/c1-8(2)4-5-15-13(17)11-7-10(16(18)19)6-9(3)12(11)14/h6-8H,4-5H2,1-3H3,(H,15,17)
InChIKeyAUDJSCONGMZLEG-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.82
Rot. Bonds5

About 2-fluoro-3-methyl-N-(3-methylbutyl)-5-nitrobenzamide

2-fluoro-3-methyl-N-(3-methylbutyl)-5-nitrobenzamide (PubChem CID 103297088) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-fluoro-3-methyl-N-(3-methylbutyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-fluoro-3-methyl-N-(3-methylbutyl)-5-nitrobenzamide
PubChem CID103297088
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name2-fluoro-3-methyl-N-(3-methylbutyl)-5-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])cc(C(=O)NCCC(C)C)c1F
InChIInChI=1S/C13H17FN2O3/c1-8(2)4-5-15-13(17)11-7-10(16(18)19)6-9(3)12(11)14/h6-8H,4-5H2,1-3H3,(H,15,17)
InChIKeyAUDJSCONGMZLEG-UHFFFAOYSA-N
XLogP2.82
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297273
2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide
CID 103297676
2-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-3-methyl-5-nitrobenzamide
CID 103297778
2-fluoro-3-methyl-N-(2-methylpropoxy)-5-nitrobenzamide
CID 103297655
N-(2-cyanoethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297255
2-fluoro-3-methyl-5-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 103297521
2-fluoro-N-(4-methoxybutyl)-3-methyl-5-nitrobenzamide
CID 103297310
2-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzamide
CID 103297090
2-fluoro-N,3-dimethyl-N-(2-methylpropyl)-5-nitrobenzamide
CID 103297123
N-[3-(cyclopropylamino)propyl]-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297688
N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297364
2-fluoro-N-(2-hydroxy-3-methoxypropyl)-3-methyl-5-nitrobenzamide
CID 103297399

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-N-(3-methylbutyl)-5-nitrobenzamide?
The IUPAC name of 2-fluoro-3-methyl-N-(3-methylbutyl)-5-nitrobenzamide (CID 103297088) is 2-fluoro-3-methyl-N-(3-methylbutyl)-5-nitrobenzamide.
What is the SMILES notation for 2-fluoro-3-methyl-N-(3-methylbutyl)-5-nitrobenzamide?
The canonical SMILES for 2-fluoro-3-methyl-N-(3-methylbutyl)-5-nitrobenzamide is Cc1cc([N+](=O)[O-])cc(C(=O)NCCC(C)C)c1F.
What is the InChIKey of 2-fluoro-3-methyl-N-(3-methylbutyl)-5-nitrobenzamide?
The InChIKey is AUDJSCONGMZLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-8(2)4-5-15-13(17)11-7-10(16(18)19)6-9(3)12(11)14/h6-8H,4-5H2,1-3H3,(H,15,17).
What are the key properties of 2-fluoro-3-methyl-N-(3-methylbutyl)-5-nitrobenzamide?
2-fluoro-3-methyl-N-(3-methylbutyl)-5-nitrobenzamide has a molecular weight of 268.29 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-N-(3-methylbutyl)-5-nitrobenzamide is sourced from PubChem (CID 103297088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).