2-fluoro-N-(2-methylpentan-2-yl)-5-nitrobenzamide

C13H17FN2O3 — CID 52804730

IUPAC2-fluoro-N-(2-methylpentan-2-yl)-5-nitrobenzamide
SMILESCCCC(C)(C)NC(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H17FN2O3/c1-4-7-13(2,3)15-12(17)10-8-9(16(18)19)5-6-11(10)14/h5-6,8H,4,7H2,1-3H3,(H,15,17)
InChIKeyFRTKSFBCAIZWAK-UHFFFAOYSA-N
MW268.29 g/mol
LogP3.04
Rot. Bonds5

About 2-fluoro-N-(2-methylpentan-2-yl)-5-nitrobenzamide

2-fluoro-N-(2-methylpentan-2-yl)-5-nitrobenzamide (PubChem CID 52804730) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-fluoro-N-(2-methylpentan-2-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-fluoro-N-(2-methylpentan-2-yl)-5-nitrobenzamide
PubChem CID52804730
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name2-fluoro-N-(2-methylpentan-2-yl)-5-nitrobenzamide
SMILESCCCC(C)(C)NC(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H17FN2O3/c1-4-7-13(2,3)15-12(17)10-8-9(16(18)19)5-6-11(10)14/h5-6,8H,4,7H2,1-3H3,(H,15,17)
InChIKeyFRTKSFBCAIZWAK-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
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

2-fluoro-5-methyl-N-(2-methylpentan-2-yl)benzamide
CID 115605934
N-[3-(aminomethyl)pentan-3-yl]-2-fluoro-5-nitrobenzamide
CID 63887378
2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 65107582
2-fluoro-N-methyl-5-nitrobenzamide
CID 43377394
2,5-difluoro-N-(2-methylpentan-2-yl)-3-nitrobenzamide
CID 107122287
2-chloro-N-(2-methylbutan-2-yl)-5-nitrobenzamide
CID 2668692
N-(2-aminobutyl)-2-fluoro-5-nitrobenzamide
CID 63731372
N'-acetyl-2-fluoro-5-nitrobenzohydrazide
CID 61216707
2-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808760
2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)-4-nitrobenzamide
CID 103945514
2-fluoro-N-(2-methoxyethyl)-5-nitrobenzamide
CID 43377388
2-fluoro-N-(2-methoxyethoxy)-5-nitrobenzamide
CID 82722467

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-methylpentan-2-yl)-5-nitrobenzamide?
The IUPAC name of 2-fluoro-N-(2-methylpentan-2-yl)-5-nitrobenzamide (CID 52804730) is 2-fluoro-N-(2-methylpentan-2-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-fluoro-N-(2-methylpentan-2-yl)-5-nitrobenzamide?
The canonical SMILES for 2-fluoro-N-(2-methylpentan-2-yl)-5-nitrobenzamide is CCCC(C)(C)NC(=O)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 2-fluoro-N-(2-methylpentan-2-yl)-5-nitrobenzamide?
The InChIKey is FRTKSFBCAIZWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-4-7-13(2,3)15-12(17)10-8-9(16(18)19)5-6-11(10)14/h5-6,8H,4,7H2,1-3H3,(H,15,17).
What are the key properties of 2-fluoro-N-(2-methylpentan-2-yl)-5-nitrobenzamide?
2-fluoro-N-(2-methylpentan-2-yl)-5-nitrobenzamide has a molecular weight of 268.29 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-methylpentan-2-yl)-5-nitrobenzamide is sourced from PubChem (CID 52804730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).