3-fluoro-N-methyl-N-(4-methylpentan-2-yl)-4-nitrobenzamide

C14H19FN2O3 — CID 62681818

IUPAC3-fluoro-N-methyl-N-(4-methylpentan-2-yl)-4-nitrobenzamide
SMILESCC(C)CC(C)N(C)C(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H19FN2O3/c1-9(2)7-10(3)16(4)14(18)11-5-6-13(17(19)20)12(15)8-11/h5-6,8-10H,7H2,1-4H3
InChIKeyFXPRNHAQONYKKI-UHFFFAOYSA-N
MW282.32 g/mol
LogP3.24
Rot. Bonds5

About 3-fluoro-N-methyl-N-(4-methylpentan-2-yl)-4-nitrobenzamide

3-fluoro-N-methyl-N-(4-methylpentan-2-yl)-4-nitrobenzamide (PubChem CID 62681818) has the molecular formula C14H19FN2O3 and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-fluoro-N-methyl-N-(4-methylpentan-2-yl)-4-nitrobenzamide.

Molecular Properties

Compound Name3-fluoro-N-methyl-N-(4-methylpentan-2-yl)-4-nitrobenzamide
PubChem CID62681818
Molecular FormulaC14H19FN2O3
Molecular Weight282.32 g/mol
Exact Mass282.14
IUPAC Name3-fluoro-N-methyl-N-(4-methylpentan-2-yl)-4-nitrobenzamide
SMILESCC(C)CC(C)N(C)C(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H19FN2O3/c1-9(2)7-10(3)16(4)14(18)11-5-6-13(17(19)20)12(15)8-11/h5-6,8-10H,7H2,1-4H3
InChIKeyFXPRNHAQONYKKI-UHFFFAOYSA-N
XLogP3.24
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 53.24
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

4-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 46402417
N-ethyl-3-fluoro-N-(2-methylpropyl)-4-nitrobenzamide
CID 62680393
N-(1-cyclopropylethyl)-3-fluoro-N-methyl-4-nitrobenzamide
CID 62680223
N-ethyl-3-fluoro-N-(2-methylbutyl)-4-nitrobenzamide
CID 79482385
2-[(3-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetic acid
CID 62682509
4-bromo-N-methyl-3-nitro-N-pentan-2-ylbenzamide
CID 43430284
N-[2-(dimethylamino)ethyl]-3-fluoro-4-nitro-N-propylbenzamide
CID 62682179
3-fluoro-N-(4-fluorophenyl)-N-methyl-4-nitrobenzamide
CID 62682016
3-fluoro-N-methyl-N-(4-methylphenyl)-4-nitrobenzamide
CID 62682180
methyl 2-[(3-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetate
CID 62680391
5-hydrazinyl-N-methyl-N-(4-methylpentan-2-yl)-2-nitrobenzamide
CID 62241474
3-fluoro-N-(2-hydroxypropyl)-4-nitrobenzamide
CID 55103599

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-N-(4-methylpentan-2-yl)-4-nitrobenzamide?
The IUPAC name of 3-fluoro-N-methyl-N-(4-methylpentan-2-yl)-4-nitrobenzamide (CID 62681818) is 3-fluoro-N-methyl-N-(4-methylpentan-2-yl)-4-nitrobenzamide.
What is the SMILES notation for 3-fluoro-N-methyl-N-(4-methylpentan-2-yl)-4-nitrobenzamide?
The canonical SMILES for 3-fluoro-N-methyl-N-(4-methylpentan-2-yl)-4-nitrobenzamide is CC(C)CC(C)N(C)C(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 3-fluoro-N-methyl-N-(4-methylpentan-2-yl)-4-nitrobenzamide?
The InChIKey is FXPRNHAQONYKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-9(2)7-10(3)16(4)14(18)11-5-6-13(17(19)20)12(15)8-11/h5-6,8-10H,7H2,1-4H3.
What are the key properties of 3-fluoro-N-methyl-N-(4-methylpentan-2-yl)-4-nitrobenzamide?
3-fluoro-N-methyl-N-(4-methylpentan-2-yl)-4-nitrobenzamide has a molecular weight of 282.32 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-N-(4-methylpentan-2-yl)-4-nitrobenzamide is sourced from PubChem (CID 62681818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).