N-(2-bromoethyl)-N-ethyl-2-fluoro-4-nitrobenzamide

C11H12BrFN2O3 — CID 80660162

IUPACN-(2-bromoethyl)-N-ethyl-2-fluoro-4-nitrobenzamide
SMILESCCN(CCBr)C(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H12BrFN2O3/c1-2-14(6-5-12)11(16)9-4-3-8(15(17)18)7-10(9)13/h3-4,7H,2,5-6H2,1H3
InChIKeyGIPCVRLEBIVZCA-UHFFFAOYSA-N
MW319.13 g/mol
LogP2.59
Rot. Bonds5

About N-(2-bromoethyl)-N-ethyl-2-fluoro-4-nitrobenzamide

N-(2-bromoethyl)-N-ethyl-2-fluoro-4-nitrobenzamide (PubChem CID 80660162) has the molecular formula C11H12BrFN2O3 and a molecular weight of 319.13 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-ethyl-2-fluoro-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-ethyl-2-fluoro-4-nitrobenzamide
PubChem CID80660162
Molecular FormulaC11H12BrFN2O3
Molecular Weight319.13 g/mol
Exact Mass318.00
IUPAC NameN-(2-bromoethyl)-N-ethyl-2-fluoro-4-nitrobenzamide
SMILESCCN(CCBr)C(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H12BrFN2O3/c1-2-14(6-5-12)11(16)9-4-3-8(15(17)18)7-10(9)13/h3-4,7H,2,5-6H2,1H3
InChIKeyGIPCVRLEBIVZCA-UHFFFAOYSA-N
XLogP2.59
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.13
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromoethyl)-N-ethyl-2,4-difluorobenzamide
CID 80661130
2-fluoro-4-nitro-N-propyl-N-prop-2-ynylbenzamide
CID 78970643
2-fluoro-N-(2-hydroxyethyl)-N-(2-methoxyethyl)-4-nitrobenzamide
CID 115772675
N-cyclopentyl-N-ethyl-2-fluoro-4-nitrobenzamide
CID 87024573
N-(2-chloroethyl)-N-ethyl-2-methyl-4-nitrobenzamide
CID 55187034
2-amino-N-butyl-N-ethyl-5-nitrobenzamide
CID 62072954
N-(2-bromoethyl)-N-butyl-2-methoxy-4-nitrobenzamide
CID 104784742
N-(3-bromopropyl)-N-ethyl-2-fluoro-4-hydroxybenzamide
CID 107677720
N-butyl-2-chloro-N-ethyl-4-nitrobenzamide
CID 2290302
N-(2-bromo-3-ethylpentyl)-2-fluoro-4-nitrobenzamide
CID 106288125
N-(2-bromoethyl)-N-butyl-2,4-difluorobenzamide
CID 80662300
N-[2-(dimethylamino)ethyl]-2-fluoro-4-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 95334225

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-ethyl-2-fluoro-4-nitrobenzamide?
The IUPAC name of N-(2-bromoethyl)-N-ethyl-2-fluoro-4-nitrobenzamide (CID 80660162) is N-(2-bromoethyl)-N-ethyl-2-fluoro-4-nitrobenzamide.
What is the SMILES notation for N-(2-bromoethyl)-N-ethyl-2-fluoro-4-nitrobenzamide?
The canonical SMILES for N-(2-bromoethyl)-N-ethyl-2-fluoro-4-nitrobenzamide is CCN(CCBr)C(=O)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of N-(2-bromoethyl)-N-ethyl-2-fluoro-4-nitrobenzamide?
The InChIKey is GIPCVRLEBIVZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O3/c1-2-14(6-5-12)11(16)9-4-3-8(15(17)18)7-10(9)13/h3-4,7H,2,5-6H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-ethyl-2-fluoro-4-nitrobenzamide?
N-(2-bromoethyl)-N-ethyl-2-fluoro-4-nitrobenzamide has a molecular weight of 319.13 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-ethyl-2-fluoro-4-nitrobenzamide is sourced from PubChem (CID 80660162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).