N-[1-(aminomethyl)cyclopentyl]-4,5-difluoro-2-nitrobenzamide

C13H15F2N3O3 — CID 63889571

IUPACN-[1-(aminomethyl)cyclopentyl]-4,5-difluoro-2-nitrobenzamide
SMILESNCC1(NC(=O)c2cc(F)c(F)cc2[N+](=O)[O-])CCCC1
InChIInChI=1S/C13H15F2N3O3/c14-9-5-8(11(18(20)21)6-10(9)15)12(19)17-13(7-16)3-1-2-4-13/h5-6H,1-4,7,16H2,(H,17,19)
InChIKeyHJBNOEFNQMFDKL-UHFFFAOYSA-N
MW299.28 g/mol
LogP1.87
Rot. Bonds4

About N-[1-(aminomethyl)cyclopentyl]-4,5-difluoro-2-nitrobenzamide

N-[1-(aminomethyl)cyclopentyl]-4,5-difluoro-2-nitrobenzamide (PubChem CID 63889571) has the molecular formula C13H15F2N3O3 and a molecular weight of 299.28 g/mol. Its IUPAC name is N-[1-(aminomethyl)cyclopentyl]-4,5-difluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(aminomethyl)cyclopentyl]-4,5-difluoro-2-nitrobenzamide
PubChem CID63889571
Molecular FormulaC13H15F2N3O3
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC NameN-[1-(aminomethyl)cyclopentyl]-4,5-difluoro-2-nitrobenzamide
SMILESNCC1(NC(=O)c2cc(F)c(F)cc2[N+](=O)[O-])CCCC1
InChIInChI=1S/C13H15F2N3O3/c14-9-5-8(11(18(20)21)6-10(9)15)12(19)17-13(7-16)3-1-2-4-13/h5-6H,1-4,7,16H2,(H,17,19)
InChIKeyHJBNOEFNQMFDKL-UHFFFAOYSA-N
XLogP1.87
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 51.87
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'}

Analyze N-[1-(aminomethyl)cyclopentyl]-4,5-difluoro-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(aminomethyl)cyclopentyl]-2-fluoro-4-nitrobenzamide;hydrochloride
CID 119567681
4,5-difluoro-N-[(1-methylcyclopentyl)methyl]-2-nitrobenzamide
CID 63820662
N-[1-(aminomethyl)cyclopentyl]-2-(3-fluoro-4-nitrophenoxy)acetamide
CID 119567004
N-[1-(aminomethyl)cyclopentyl]-3,4-difluorobenzamide;hydrochloride
CID 119567629
N-[1-(aminomethyl)cyclopentyl]-2,4-difluoro-5-methylbenzamide;hydrochloride
CID 119565199
4-fluoro-N-[1-(hydroxymethyl)cyclopentyl]-3-nitrobenzamide
CID 62517569
N-[1-(aminomethyl)cyclohexyl]-3,5-difluorobenzamide
CID 63755319
N-[(1-cyclopropylcyclopropyl)methyl]-4,5-difluoro-2-nitrobenzamide
CID 103841319
N-[1-(aminomethyl)cyclopentyl]-2-fluoro-4-methoxybenzamide
CID 103806873
N-(1-ethylcyclobutyl)-2,5-difluoro-3-nitrobenzamide
CID 107122311
4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]-3-nitrobenzamide
CID 62520955
4,5-difluoro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 65107214

Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)cyclopentyl]-4,5-difluoro-2-nitrobenzamide?
The IUPAC name of N-[1-(aminomethyl)cyclopentyl]-4,5-difluoro-2-nitrobenzamide (CID 63889571) is N-[1-(aminomethyl)cyclopentyl]-4,5-difluoro-2-nitrobenzamide.
What is the SMILES notation for N-[1-(aminomethyl)cyclopentyl]-4,5-difluoro-2-nitrobenzamide?
The canonical SMILES for N-[1-(aminomethyl)cyclopentyl]-4,5-difluoro-2-nitrobenzamide is NCC1(NC(=O)c2cc(F)c(F)cc2[N+](=O)[O-])CCCC1.
What is the InChIKey of N-[1-(aminomethyl)cyclopentyl]-4,5-difluoro-2-nitrobenzamide?
The InChIKey is HJBNOEFNQMFDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O3/c14-9-5-8(11(18(20)21)6-10(9)15)12(19)17-13(7-16)3-1-2-4-13/h5-6H,1-4,7,16H2,(H,17,19).
What are the key properties of N-[1-(aminomethyl)cyclopentyl]-4,5-difluoro-2-nitrobenzamide?
N-[1-(aminomethyl)cyclopentyl]-4,5-difluoro-2-nitrobenzamide has a molecular weight of 299.28 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)cyclopentyl]-4,5-difluoro-2-nitrobenzamide is sourced from PubChem (CID 63889571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).