N-[2-(dimethylamino)-2-methylpropyl]-2,5-difluoro-4-nitrobenzamide

C13H17F2N3O3 — CID 104585569

IUPACN-[2-(dimethylamino)-2-methylpropyl]-2,5-difluoro-4-nitrobenzamide
SMILESCN(C)C(C)(C)CNC(=O)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H17F2N3O3/c1-13(2,17(3)4)7-16-12(19)8-5-10(15)11(18(20)21)6-9(8)14/h5-6H,7H2,1-4H3,(H,16,19)
InChIKeyJZBVPEPOHNOOTL-UHFFFAOYSA-N
MW301.29 g/mol
LogP1.94
Rot. Bonds5

About N-[2-(dimethylamino)-2-methylpropyl]-2,5-difluoro-4-nitrobenzamide

N-[2-(dimethylamino)-2-methylpropyl]-2,5-difluoro-4-nitrobenzamide (PubChem CID 104585569) has the molecular formula C13H17F2N3O3 and a molecular weight of 301.29 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-methylpropyl]-2,5-difluoro-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-methylpropyl]-2,5-difluoro-4-nitrobenzamide
PubChem CID104585569
Molecular FormulaC13H17F2N3O3
Molecular Weight301.29 g/mol
Exact Mass301.12
IUPAC NameN-[2-(dimethylamino)-2-methylpropyl]-2,5-difluoro-4-nitrobenzamide
SMILESCN(C)C(C)(C)CNC(=O)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H17F2N3O3/c1-13(2,17(3)4)7-16-12(19)8-5-10(15)11(18(20)21)6-9(8)14/h5-6H,7H2,1-4H3,(H,16,19)
InChIKeyJZBVPEPOHNOOTL-UHFFFAOYSA-N
XLogP1.94
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 51.94
H-Bond Donors ≤ 51
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

5-chloro-N-[2-(dimethylamino)-2-methylpropyl]-2-nitrobenzamide
CID 60629816
4,5-difluoro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 65107214
N-(2,2-dimethylbutyl)-4,5-difluoro-2-nitrobenzamide
CID 103461088
4-[(2,5-difluoro-4-nitrobenzoyl)amino]-2-methylbutanoic acid
CID 104699068
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104583877
2,5-difluoro-4-nitro-N-pent-3-ynylbenzamide
CID 104581167
N-tert-butyl-2,4-difluoro-5-nitrobenzamide
CID 64592660
2,5-difluoro-N-(3-methylsulfanylpropyl)-4-nitrobenzamide
CID 104699391
N-[2-(dimethylamino)-2-methylpropyl]-2-hydrazinyl-3-nitrobenzamide
CID 115937099
4-[(2,5-difluoro-4-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 104699070
methyl 2-[(2,5-difluoro-4-nitrobenzoyl)-methylamino]acetate
CID 115880321
N-[2-(dimethylamino)-2-methylpropyl]-2,3-difluorobenzamide
CID 62660764

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-methylpropyl]-2,5-difluoro-4-nitrobenzamide?
The IUPAC name of N-[2-(dimethylamino)-2-methylpropyl]-2,5-difluoro-4-nitrobenzamide (CID 104585569) is N-[2-(dimethylamino)-2-methylpropyl]-2,5-difluoro-4-nitrobenzamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-methylpropyl]-2,5-difluoro-4-nitrobenzamide?
The canonical SMILES for N-[2-(dimethylamino)-2-methylpropyl]-2,5-difluoro-4-nitrobenzamide is CN(C)C(C)(C)CNC(=O)c1cc(F)c([N+](=O)[O-])cc1F.
What is the InChIKey of N-[2-(dimethylamino)-2-methylpropyl]-2,5-difluoro-4-nitrobenzamide?
The InChIKey is JZBVPEPOHNOOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O3/c1-13(2,17(3)4)7-16-12(19)8-5-10(15)11(18(20)21)6-9(8)14/h5-6H,7H2,1-4H3,(H,16,19).
What are the key properties of N-[2-(dimethylamino)-2-methylpropyl]-2,5-difluoro-4-nitrobenzamide?
N-[2-(dimethylamino)-2-methylpropyl]-2,5-difluoro-4-nitrobenzamide has a molecular weight of 301.29 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-methylpropyl]-2,5-difluoro-4-nitrobenzamide is sourced from PubChem (CID 104585569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).