N-[2-(2,2-dimethylpropyl)-4-fluoro-6-nitrophenyl]acetamide

C13H17FN2O3 — CID 146349385

IUPACN-[2-(2,2-dimethylpropyl)-4-fluoro-6-nitrophenyl]acetamide
SMILESCC(=O)Nc1c(CC(C)(C)C)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O3/c1-8(17)15-12-9(7-13(2,3)4)5-10(14)6-11(12)16(18)19/h5-6H,7H2,1-4H3,(H,15,17)
InChIKeyCKKOLSMEDRPSEQ-UHFFFAOYSA-N
MW268.29 g/mol
LogP3.28
Rot. Bonds3

About N-[2-(2,2-dimethylpropyl)-4-fluoro-6-nitrophenyl]acetamide

N-[2-(2,2-dimethylpropyl)-4-fluoro-6-nitrophenyl]acetamide (PubChem CID 146349385) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is N-[2-(2,2-dimethylpropyl)-4-fluoro-6-nitrophenyl]acetamide.

Molecular Properties

Compound NameN-[2-(2,2-dimethylpropyl)-4-fluoro-6-nitrophenyl]acetamide
PubChem CID146349385
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC NameN-[2-(2,2-dimethylpropyl)-4-fluoro-6-nitrophenyl]acetamide
SMILESCC(=O)Nc1c(CC(C)(C)C)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O3/c1-8(17)15-12-9(7-13(2,3)4)5-10(14)6-11(12)16(18)19/h5-6H,7H2,1-4H3,(H,15,17)
InChIKeyCKKOLSMEDRPSEQ-UHFFFAOYSA-N
XLogP3.28
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 53.28
H-Bond Donors ≤ 51
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'}

Analyze N-[2-(2,2-dimethylpropyl)-4-fluoro-6-nitrophenyl]acetamide 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-(2,2-dimethylpropyl)-2,4-difluoro-6-nitroaniline
CID 81310142
2-amino-N-(2,4-difluoro-6-nitrophenyl)-2-methylpropanamide
CID 81309738
N-(2,4-difluoro-6-nitrophenyl)-2,2,2-trifluoroacetamide
CID 81313213
2-[(2,4-difluoro-6-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 81419283
N-(2,4-difluoro-6-nitrophenyl)-2-(propylamino)acetamide
CID 81310098
2-amino-N-(2,4-difluoro-6-nitrophenyl)acetamide
CID 81310994
3-[(5-fluoro-2-nitrophenyl)methylamino]-3-methylbutanamide
CID 104580503
2-hydroxyethyl N-(2,4-difluoro-6-nitrophenyl)carbamate
CID 81312067
N-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 134828491
2,5-difluoro-N-(2-methylpentan-2-yl)-3-nitrobenzamide
CID 107122287
N-(3-acetamido-6-methyl-2,4-dinitrophenyl)acetamide
CID 102249243
(2-acetamido-5-tert-butyl-3-nitrophenyl) acetate
CID 20513321

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dimethylpropyl)-4-fluoro-6-nitrophenyl]acetamide?
The IUPAC name of N-[2-(2,2-dimethylpropyl)-4-fluoro-6-nitrophenyl]acetamide (CID 146349385) is N-[2-(2,2-dimethylpropyl)-4-fluoro-6-nitrophenyl]acetamide.
What is the SMILES notation for N-[2-(2,2-dimethylpropyl)-4-fluoro-6-nitrophenyl]acetamide?
The canonical SMILES for N-[2-(2,2-dimethylpropyl)-4-fluoro-6-nitrophenyl]acetamide is CC(=O)Nc1c(CC(C)(C)C)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2,2-dimethylpropyl)-4-fluoro-6-nitrophenyl]acetamide?
The InChIKey is CKKOLSMEDRPSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-8(17)15-12-9(7-13(2,3)4)5-10(14)6-11(12)16(18)19/h5-6H,7H2,1-4H3,(H,15,17).
What are the key properties of N-[2-(2,2-dimethylpropyl)-4-fluoro-6-nitrophenyl]acetamide?
N-[2-(2,2-dimethylpropyl)-4-fluoro-6-nitrophenyl]acetamide has a molecular weight of 268.29 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-dimethylpropyl)-4-fluoro-6-nitrophenyl]acetamide is sourced from PubChem (CID 146349385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).