4-fluoro-N-methyl-N-(3-methylbutyl)-3-nitrobenzamide

C13H17FN2O3 — CID 55025109

IUPAC4-fluoro-N-methyl-N-(3-methylbutyl)-3-nitrobenzamide
SMILESCC(C)CCN(C)C(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17FN2O3/c1-9(2)6-7-15(3)13(17)10-4-5-11(14)12(8-10)16(18)19/h4-5,8-9H,6-7H2,1-3H3
InChIKeyXQNCBRFFMRVGCX-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.85
Rot. Bonds5

About 4-fluoro-N-methyl-N-(3-methylbutyl)-3-nitrobenzamide

4-fluoro-N-methyl-N-(3-methylbutyl)-3-nitrobenzamide (PubChem CID 55025109) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 4-fluoro-N-methyl-N-(3-methylbutyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-fluoro-N-methyl-N-(3-methylbutyl)-3-nitrobenzamide
PubChem CID55025109
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name4-fluoro-N-methyl-N-(3-methylbutyl)-3-nitrobenzamide
SMILESCC(C)CCN(C)C(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17FN2O3/c1-9(2)6-7-15(3)13(17)10-4-5-11(14)12(8-10)16(18)19/h4-5,8-9H,6-7H2,1-3H3
InChIKeyXQNCBRFFMRVGCX-UHFFFAOYSA-N
XLogP2.85
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.85
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-[2-(dimethylamino)ethyl]-4-fluoro-N-methyl-3-nitrobenzamide
CID 63693985
N-butyl-4-fluoro-N-methyl-3-nitrobenzamide
CID 43244068
4-fluoro-N-methyl-N-[2-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 139212924
5-chloro-N-methyl-N-(3-methylbutyl)-2-nitrobenzamide
CID 60741147
4-fluoro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 79046947
4-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide
CID 60659842
4-methyl-N,N-bis(3-methylbutyl)-3-nitrobenzamide
CID 60520289
N,N-dibutyl-4-fluoro-3-nitrobenzamide
CID 43244139
4-fluoro-N-(furan-3-ylmethyl)-N-methyl-3-nitrobenzamide
CID 61216287
N-(2-cyanopropyl)-N-ethyl-4-fluoro-3-nitrobenzamide
CID 61051908
4-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-nitrobenzamide
CID 61426456
4-amino-N-[2-(dimethylamino)ethyl]-N-methyl-3-nitrobenzamide
CID 63727577

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-N-(3-methylbutyl)-3-nitrobenzamide?
The IUPAC name of 4-fluoro-N-methyl-N-(3-methylbutyl)-3-nitrobenzamide (CID 55025109) is 4-fluoro-N-methyl-N-(3-methylbutyl)-3-nitrobenzamide.
What is the SMILES notation for 4-fluoro-N-methyl-N-(3-methylbutyl)-3-nitrobenzamide?
The canonical SMILES for 4-fluoro-N-methyl-N-(3-methylbutyl)-3-nitrobenzamide is CC(C)CCN(C)C(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-N-methyl-N-(3-methylbutyl)-3-nitrobenzamide?
The InChIKey is XQNCBRFFMRVGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-9(2)6-7-15(3)13(17)10-4-5-11(14)12(8-10)16(18)19/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 4-fluoro-N-methyl-N-(3-methylbutyl)-3-nitrobenzamide?
4-fluoro-N-methyl-N-(3-methylbutyl)-3-nitrobenzamide has a molecular weight of 268.29 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-N-(3-methylbutyl)-3-nitrobenzamide is sourced from PubChem (CID 55025109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).