N-(2-aminoethyl)-2,5-difluoro-3-nitrobenzamide

C9H9F2N3O3 — CID 107121636

IUPACN-(2-aminoethyl)-2,5-difluoro-3-nitrobenzamide
SMILESNCCNC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C9H9F2N3O3/c10-5-3-6(9(15)13-2-1-12)8(11)7(4-5)14(16)17/h3-4H,1-2,12H2,(H,13,15)
InChIKeyUOZRWAYSGLQBEL-UHFFFAOYSA-N
MW245.18 g/mol
LogP0.56
Rot. Bonds4

About N-(2-aminoethyl)-2,5-difluoro-3-nitrobenzamide

N-(2-aminoethyl)-2,5-difluoro-3-nitrobenzamide (PubChem CID 107121636) has the molecular formula C9H9F2N3O3 and a molecular weight of 245.18 g/mol. Its IUPAC name is N-(2-aminoethyl)-2,5-difluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2,5-difluoro-3-nitrobenzamide
PubChem CID107121636
Molecular FormulaC9H9F2N3O3
Molecular Weight245.18 g/mol
Exact Mass245.06
IUPAC NameN-(2-aminoethyl)-2,5-difluoro-3-nitrobenzamide
SMILESNCCNC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C9H9F2N3O3/c10-5-3-6(9(15)13-2-1-12)8(11)7(4-5)14(16)17/h3-4H,1-2,12H2,(H,13,15)
InChIKeyUOZRWAYSGLQBEL-UHFFFAOYSA-N
XLogP0.56
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.18
LogP ≤ 50.56
H-Bond Donors ≤ 52
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-(2-bromoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107122528
2,5-difluoro-N-(5-hydroxypentyl)-3-nitrobenzamide
CID 107317184
2,5-difluoro-N-[3-(methylamino)-3-oxopropyl]-3-nitrobenzamide
CID 107122001
2,5-difluoro-N-hydroxy-3-nitrobenzamide
CID 107122467
N-(3-ethoxypropyl)-2,5-difluoro-3-nitrobenzamide
CID 107121702
N-(2-aminoethyl)-5-fluoro-3-methyl-2-nitrobenzamide;hydrochloride
CID 119385166
N-(2,3-dimethylbutyl)-2,5-difluoro-3-nitrobenzamide
CID 107122121
N-(3-bromo-2,2-dimethylpropyl)-2,5-difluoro-3-nitrobenzamide
CID 107123522
N-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297273
N-(1-aminobutan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107122653
2,5-difluoro-3-nitro-N-(oxan-4-ylmethyl)benzamide
CID 107122076
(2R)-2-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid
CID 107121611

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2,5-difluoro-3-nitrobenzamide?
The IUPAC name of N-(2-aminoethyl)-2,5-difluoro-3-nitrobenzamide (CID 107121636) is N-(2-aminoethyl)-2,5-difluoro-3-nitrobenzamide.
What is the SMILES notation for N-(2-aminoethyl)-2,5-difluoro-3-nitrobenzamide?
The canonical SMILES for N-(2-aminoethyl)-2,5-difluoro-3-nitrobenzamide is NCCNC(=O)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of N-(2-aminoethyl)-2,5-difluoro-3-nitrobenzamide?
The InChIKey is UOZRWAYSGLQBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N3O3/c10-5-3-6(9(15)13-2-1-12)8(11)7(4-5)14(16)17/h3-4H,1-2,12H2,(H,13,15).
What are the key properties of N-(2-aminoethyl)-2,5-difluoro-3-nitrobenzamide?
N-(2-aminoethyl)-2,5-difluoro-3-nitrobenzamide has a molecular weight of 245.18 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2,5-difluoro-3-nitrobenzamide is sourced from PubChem (CID 107121636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).