2-fluoro-N,3-dimethyl-N-(2-methylpropyl)-5-nitrobenzamide

C13H17FN2O3 — CID 103297123

IUPAC2-fluoro-N,3-dimethyl-N-(2-methylpropyl)-5-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])cc(C(=O)N(C)CC(C)C)c1F
InChIInChI=1S/C13H17FN2O3/c1-8(2)7-15(4)13(17)11-6-10(16(18)19)5-9(3)12(11)14/h5-6,8H,7H2,1-4H3
InChIKeyDOQXRSHADIJKNB-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.77
Rot. Bonds4

About 2-fluoro-N,3-dimethyl-N-(2-methylpropyl)-5-nitrobenzamide

2-fluoro-N,3-dimethyl-N-(2-methylpropyl)-5-nitrobenzamide (PubChem CID 103297123) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-fluoro-N,3-dimethyl-N-(2-methylpropyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-fluoro-N,3-dimethyl-N-(2-methylpropyl)-5-nitrobenzamide
PubChem CID103297123
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name2-fluoro-N,3-dimethyl-N-(2-methylpropyl)-5-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])cc(C(=O)N(C)CC(C)C)c1F
InChIInChI=1S/C13H17FN2O3/c1-8(2)7-15(4)13(17)11-6-10(16(18)19)5-9(3)12(11)14/h5-6,8H,7H2,1-4H3
InChIKeyDOQXRSHADIJKNB-UHFFFAOYSA-N
XLogP2.77
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.77
H-Bond Donors ≤ 50
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-ethyl-2-fluoro-N,3-dimethyl-5-nitrobenzamide
CID 103297115
2-fluoro-N,N,3-trimethyl-5-nitrobenzamide
CID 103297077
3-[(2-fluoro-3-methyl-5-nitrobenzoyl)-methylamino]propanoic acid
CID 103296970
2-fluoro-3-methyl-N-(3-methylbutyl)-5-nitrobenzamide
CID 103297088
N-(2-ethoxyethyl)-2-fluoro-N,3-dimethyl-5-nitrobenzamide
CID 103297483
2-amino-N-methyl-N-(2-methylpropyl)-5-nitrobenzamide
CID 62155970
2-(dimethylamino)-N-methyl-N-(2-methylpropyl)-5-nitrobenzamide
CID 47163635
2-fluoro-3-methyl-N-(2-methylpropoxy)-5-nitrobenzamide
CID 103297655
2-fluoro-N,3-dimethyl-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 103297391
2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide
CID 103297676
2-fluoro-3-methyl-5-nitrobenzoic acid
CID 80701808
1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone
CID 131091224

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N,3-dimethyl-N-(2-methylpropyl)-5-nitrobenzamide?
The IUPAC name of 2-fluoro-N,3-dimethyl-N-(2-methylpropyl)-5-nitrobenzamide (CID 103297123) is 2-fluoro-N,3-dimethyl-N-(2-methylpropyl)-5-nitrobenzamide.
What is the SMILES notation for 2-fluoro-N,3-dimethyl-N-(2-methylpropyl)-5-nitrobenzamide?
The canonical SMILES for 2-fluoro-N,3-dimethyl-N-(2-methylpropyl)-5-nitrobenzamide is Cc1cc([N+](=O)[O-])cc(C(=O)N(C)CC(C)C)c1F.
What is the InChIKey of 2-fluoro-N,3-dimethyl-N-(2-methylpropyl)-5-nitrobenzamide?
The InChIKey is DOQXRSHADIJKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-8(2)7-15(4)13(17)11-6-10(16(18)19)5-9(3)12(11)14/h5-6,8H,7H2,1-4H3.
What are the key properties of 2-fluoro-N,3-dimethyl-N-(2-methylpropyl)-5-nitrobenzamide?
2-fluoro-N,3-dimethyl-N-(2-methylpropyl)-5-nitrobenzamide has a molecular weight of 268.29 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N,3-dimethyl-N-(2-methylpropyl)-5-nitrobenzamide is sourced from PubChem (CID 103297123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).