N-(3-chloro-2,2-dimethylpropyl)-5-fluoro-2-nitrobenzamide

C12H14ClFN2O3 — CID 113294942

IUPACN-(3-chloro-2,2-dimethylpropyl)-5-fluoro-2-nitrobenzamide
SMILESCC(C)(CCl)CNC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClFN2O3/c1-12(2,6-13)7-15-11(17)9-5-8(14)3-4-10(9)16(18)19/h3-5H,6-7H2,1-2H3,(H,15,17)
InChIKeyVEGVFLPKMNSKIT-UHFFFAOYSA-N
MW288.71 g/mol
LogP2.73
Rot. Bonds5

About N-(3-chloro-2,2-dimethylpropyl)-5-fluoro-2-nitrobenzamide

N-(3-chloro-2,2-dimethylpropyl)-5-fluoro-2-nitrobenzamide (PubChem CID 113294942) has the molecular formula C12H14ClFN2O3 and a molecular weight of 288.71 g/mol. Its IUPAC name is N-(3-chloro-2,2-dimethylpropyl)-5-fluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3-chloro-2,2-dimethylpropyl)-5-fluoro-2-nitrobenzamide
PubChem CID113294942
Molecular FormulaC12H14ClFN2O3
Molecular Weight288.71 g/mol
Exact Mass288.07
IUPAC NameN-(3-chloro-2,2-dimethylpropyl)-5-fluoro-2-nitrobenzamide
SMILESCC(C)(CCl)CNC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClFN2O3/c1-12(2,6-13)7-15-11(17)9-5-8(14)3-4-10(9)16(18)19/h3-5H,6-7H2,1-2H3,(H,15,17)
InChIKeyVEGVFLPKMNSKIT-UHFFFAOYSA-N
XLogP2.73
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.71
LogP ≤ 52.73
H-Bond Donors ≤ 51
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-(5-chloro-2,2-dimethylpentyl)-5-fluoro-2-nitrobenzamide
CID 106144371
5-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 115661140
N-(2-ethyl-2-hydroxybutyl)-5-fluoro-2-nitrobenzamide
CID 65106919
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-5-fluoro-2-nitrobenzamide
CID 103839887
N-(2-amino-2-ethylbutyl)-5-fluoro-2-nitrobenzamide;hydrochloride
CID 119642420
N-(3-amino-2,2-difluoropropyl)-5-fluoro-2-nitrobenzamide
CID 114383355
2-bromo-N-(3-chloro-2,2-dimethylpropyl)-5-fluorobenzamide
CID 115364720
5-fluoro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119502800
N-(1-chloropropan-2-yl)-5-fluoro-2-nitrobenzamide
CID 114299406
5-fluoro-N-hexyl-2-nitrobenzamide
CID 61041520
N-(3-bromo-2,2-dimethylpropyl)-2,5-difluoro-3-nitrobenzamide
CID 107123522
N-[[1-(chloromethyl)cyclopentyl]methyl]-5-fluoro-2-nitrobenzamide
CID 115364005

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2,2-dimethylpropyl)-5-fluoro-2-nitrobenzamide?
The IUPAC name of N-(3-chloro-2,2-dimethylpropyl)-5-fluoro-2-nitrobenzamide (CID 113294942) is N-(3-chloro-2,2-dimethylpropyl)-5-fluoro-2-nitrobenzamide.
What is the SMILES notation for N-(3-chloro-2,2-dimethylpropyl)-5-fluoro-2-nitrobenzamide?
The canonical SMILES for N-(3-chloro-2,2-dimethylpropyl)-5-fluoro-2-nitrobenzamide is CC(C)(CCl)CNC(=O)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of N-(3-chloro-2,2-dimethylpropyl)-5-fluoro-2-nitrobenzamide?
The InChIKey is VEGVFLPKMNSKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O3/c1-12(2,6-13)7-15-11(17)9-5-8(14)3-4-10(9)16(18)19/h3-5H,6-7H2,1-2H3,(H,15,17).
What are the key properties of N-(3-chloro-2,2-dimethylpropyl)-5-fluoro-2-nitrobenzamide?
N-(3-chloro-2,2-dimethylpropyl)-5-fluoro-2-nitrobenzamide has a molecular weight of 288.71 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2,2-dimethylpropyl)-5-fluoro-2-nitrobenzamide is sourced from PubChem (CID 113294942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).