N-ethyl-3-fluoro-N-(2-methylpropyl)-4-nitrobenzamide

C13H17FN2O3 — CID 62680393

IUPACN-ethyl-3-fluoro-N-(2-methylpropyl)-4-nitrobenzamide
SMILESCCN(CC(C)C)C(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H17FN2O3/c1-4-15(8-9(2)3)13(17)10-5-6-12(16(18)19)11(14)7-10/h5-7,9H,4,8H2,1-3H3
InChIKeyWLWFFIUWRILHSO-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.85
Rot. Bonds5

About N-ethyl-3-fluoro-N-(2-methylpropyl)-4-nitrobenzamide

N-ethyl-3-fluoro-N-(2-methylpropyl)-4-nitrobenzamide (PubChem CID 62680393) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is N-ethyl-3-fluoro-N-(2-methylpropyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-ethyl-3-fluoro-N-(2-methylpropyl)-4-nitrobenzamide
PubChem CID62680393
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC NameN-ethyl-3-fluoro-N-(2-methylpropyl)-4-nitrobenzamide
SMILESCCN(CC(C)C)C(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H17FN2O3/c1-4-15(8-9(2)3)13(17)10-5-6-12(16(18)19)11(14)7-10/h5-7,9H,4,8H2,1-3H3
InChIKeyWLWFFIUWRILHSO-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-ethyl-3-fluoro-N-(2-methylbutyl)-4-nitrobenzamide
CID 79482385
3-fluoro-N-methyl-N-(4-methylpentan-2-yl)-4-nitrobenzamide
CID 62681818
N-[2-(dimethylamino)ethyl]-3-fluoro-4-nitro-N-propylbenzamide
CID 62682179
3-bromo-N,N-diethyl-4-nitrobenzamide
CID 118246728
2-amino-N-ethyl-6-fluoro-N-(2-methylpropyl)-3-nitrobenzamide
CID 107122928
3-chloro-N,N-bis(2-methylpropyl)-4-nitrobenzamide
CID 82776447
N-(2-cyanopropyl)-N-ethyl-4-fluoro-3-nitrobenzamide
CID 61051908
3-chloro-N-ethyl-N-(2-ethylbutyl)-4-nitrobenzamide
CID 82775046
3-amino-N-ethyl-N-(2-ethylbutyl)-4-nitrobenzamide
CID 62681590
N-butyl-3-fluoro-N-(2-hydroxyethyl)-4-nitrobenzamide
CID 62680732
2-[(3-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetic acid
CID 62682509
N-cyclopentyl-N-ethyl-3-fluoro-4-nitrobenzamide
CID 62680746

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-fluoro-N-(2-methylpropyl)-4-nitrobenzamide?
The IUPAC name of N-ethyl-3-fluoro-N-(2-methylpropyl)-4-nitrobenzamide (CID 62680393) is N-ethyl-3-fluoro-N-(2-methylpropyl)-4-nitrobenzamide.
What is the SMILES notation for N-ethyl-3-fluoro-N-(2-methylpropyl)-4-nitrobenzamide?
The canonical SMILES for N-ethyl-3-fluoro-N-(2-methylpropyl)-4-nitrobenzamide is CCN(CC(C)C)C(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of N-ethyl-3-fluoro-N-(2-methylpropyl)-4-nitrobenzamide?
The InChIKey is WLWFFIUWRILHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-4-15(8-9(2)3)13(17)10-5-6-12(16(18)19)11(14)7-10/h5-7,9H,4,8H2,1-3H3.
What are the key properties of N-ethyl-3-fluoro-N-(2-methylpropyl)-4-nitrobenzamide?
N-ethyl-3-fluoro-N-(2-methylpropyl)-4-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 N-ethyl-3-fluoro-N-(2-methylpropyl)-4-nitrobenzamide is sourced from PubChem (CID 62680393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).