N-[2-(dimethylamino)ethyl]-4-fluoro-N-methyl-3-nitrobenzamide

C12H16FN3O3 — CID 63693985

IUPACN-[2-(dimethylamino)ethyl]-4-fluoro-N-methyl-3-nitrobenzamide
SMILESCN(C)CCN(C)C(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16FN3O3/c1-14(2)6-7-15(3)12(17)9-4-5-10(13)11(8-9)16(18)19/h4-5,8H,6-7H2,1-3H3
InChIKeyAUGAFRBELBVVFJ-UHFFFAOYSA-N
MW269.28 g/mol
LogP1.37
Rot. Bonds5

About N-[2-(dimethylamino)ethyl]-4-fluoro-N-methyl-3-nitrobenzamide

N-[2-(dimethylamino)ethyl]-4-fluoro-N-methyl-3-nitrobenzamide (PubChem CID 63693985) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-fluoro-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-fluoro-N-methyl-3-nitrobenzamide
PubChem CID63693985
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC NameN-[2-(dimethylamino)ethyl]-4-fluoro-N-methyl-3-nitrobenzamide
SMILESCN(C)CCN(C)C(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16FN3O3/c1-14(2)6-7-15(3)12(17)9-4-5-10(13)11(8-9)16(18)19/h4-5,8H,6-7H2,1-3H3
InChIKeyAUGAFRBELBVVFJ-UHFFFAOYSA-N
XLogP1.37
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-butyl-4-fluoro-N-methyl-3-nitrobenzamide
CID 43244068
4-fluoro-N-methyl-N-(3-methylbutyl)-3-nitrobenzamide
CID 55025109
4-amino-N-[2-(dimethylamino)ethyl]-N-methyl-3-nitrobenzamide
CID 63727577
4-fluoro-N-methyl-N-[2-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 139212924
4-fluoro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 79046947
N,N-dibutyl-4-fluoro-3-nitrobenzamide
CID 43244139
4-fluoro-N-(furan-3-ylmethyl)-N-methyl-3-nitrobenzamide
CID 61216287
4-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-nitrobenzamide
CID 61426456
N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzamide
CID 79380403
N-[2-(dimethylamino)ethyl]-4-fluoro-N-methyl-3-(trifluoromethyl)benzamide
CID 63693090
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-3-nitrobenzamide
CID 60659844
N-(2-cyanoethyl)-3-fluoro-N-methyl-4-nitrobenzamide
CID 62680558

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-fluoro-N-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-fluoro-N-methyl-3-nitrobenzamide (CID 63693985) is N-[2-(dimethylamino)ethyl]-4-fluoro-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-fluoro-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-fluoro-N-methyl-3-nitrobenzamide is CN(C)CCN(C)C(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-fluoro-N-methyl-3-nitrobenzamide?
The InChIKey is AUGAFRBELBVVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O3/c1-14(2)6-7-15(3)12(17)9-4-5-10(13)11(8-9)16(18)19/h4-5,8H,6-7H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-fluoro-N-methyl-3-nitrobenzamide?
N-[2-(dimethylamino)ethyl]-4-fluoro-N-methyl-3-nitrobenzamide has a molecular weight of 269.28 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-fluoro-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 63693985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).