2-fluoro-3-methyl-5-nitro-N-(2,3,3-trimethylbutyl)benzamide

C15H21FN2O3 — CID 103297521

IUPAC2-fluoro-3-methyl-5-nitro-N-(2,3,3-trimethylbutyl)benzamide
SMILESCc1cc([N+](=O)[O-])cc(C(=O)NCC(C)C(C)(C)C)c1F
InChIInChI=1S/C15H21FN2O3/c1-9-6-11(18(20)21)7-12(13(9)16)14(19)17-8-10(2)15(3,4)5/h6-7,10H,8H2,1-5H3,(H,17,19)
InChIKeyYIMBFLZPZDHONY-UHFFFAOYSA-N
MW296.34 g/mol
LogP3.45
Rot. Bonds4

About 2-fluoro-3-methyl-5-nitro-N-(2,3,3-trimethylbutyl)benzamide

2-fluoro-3-methyl-5-nitro-N-(2,3,3-trimethylbutyl)benzamide (PubChem CID 103297521) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 2-fluoro-3-methyl-5-nitro-N-(2,3,3-trimethylbutyl)benzamide.

Molecular Properties

Compound Name2-fluoro-3-methyl-5-nitro-N-(2,3,3-trimethylbutyl)benzamide
PubChem CID103297521
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name2-fluoro-3-methyl-5-nitro-N-(2,3,3-trimethylbutyl)benzamide
SMILESCc1cc([N+](=O)[O-])cc(C(=O)NCC(C)C(C)(C)C)c1F
InChIInChI=1S/C15H21FN2O3/c1-9-6-11(18(20)21)7-12(13(9)16)14(19)17-8-10(2)15(3,4)5/h6-7,10H,8H2,1-5H3,(H,17,19)
InChIKeyYIMBFLZPZDHONY-UHFFFAOYSA-N
XLogP3.45
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 53.45
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-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide
CID 103297676
2-fluoro-3-methyl-N-(3-methylbutyl)-5-nitrobenzamide
CID 103297088
5-amino-2-fluoro-3-methyl-N-(2,3,3-trimethylbutyl)benzamide
CID 103296755
N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297364
2-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-3-methyl-5-nitrobenzamide
CID 103297778
2-fluoro-N-(2-hydroxy-3-methoxypropyl)-3-methyl-5-nitrobenzamide
CID 103297399
N-(2-cyano-2-methylpropyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297598
N-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297273
2-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzamide
CID 103297090
N-(1-amino-2,3-dimethylbutan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297766
2-amino-5-nitro-N-(2,3,3-trimethylbutyl)pyridine-3-carboxamide
CID 104589408
N-(1-amino-2-methylpropan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297714

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-5-nitro-N-(2,3,3-trimethylbutyl)benzamide?
The IUPAC name of 2-fluoro-3-methyl-5-nitro-N-(2,3,3-trimethylbutyl)benzamide (CID 103297521) is 2-fluoro-3-methyl-5-nitro-N-(2,3,3-trimethylbutyl)benzamide.
What is the SMILES notation for 2-fluoro-3-methyl-5-nitro-N-(2,3,3-trimethylbutyl)benzamide?
The canonical SMILES for 2-fluoro-3-methyl-5-nitro-N-(2,3,3-trimethylbutyl)benzamide is Cc1cc([N+](=O)[O-])cc(C(=O)NCC(C)C(C)(C)C)c1F.
What is the InChIKey of 2-fluoro-3-methyl-5-nitro-N-(2,3,3-trimethylbutyl)benzamide?
The InChIKey is YIMBFLZPZDHONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-9-6-11(18(20)21)7-12(13(9)16)14(19)17-8-10(2)15(3,4)5/h6-7,10H,8H2,1-5H3,(H,17,19).
What are the key properties of 2-fluoro-3-methyl-5-nitro-N-(2,3,3-trimethylbutyl)benzamide?
2-fluoro-3-methyl-5-nitro-N-(2,3,3-trimethylbutyl)benzamide has a molecular weight of 296.34 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-5-nitro-N-(2,3,3-trimethylbutyl)benzamide is sourced from PubChem (CID 103297521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).