N-[2-(2,2-difluoroethoxy)ethyl]-2-(methylamino)-5-nitrobenzamide

C12H15F2N3O4 — CID 103097014

IUPACN-[2-(2,2-difluoroethoxy)ethyl]-2-(methylamino)-5-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NCCOCC(F)F
InChIInChI=1S/C12H15F2N3O4/c1-15-10-3-2-8(17(19)20)6-9(10)12(18)16-4-5-21-7-11(13)14/h2-3,6,11,15H,4-5,7H2,1H3,(H,16,18)
InChIKeyBJVHKOPEPFLUGE-UHFFFAOYSA-N
MW303.27 g/mol
LogP1.65
Rot. Bonds8

About N-[2-(2,2-difluoroethoxy)ethyl]-2-(methylamino)-5-nitrobenzamide

N-[2-(2,2-difluoroethoxy)ethyl]-2-(methylamino)-5-nitrobenzamide (PubChem CID 103097014) has the molecular formula C12H15F2N3O4 and a molecular weight of 303.27 g/mol. Its IUPAC name is N-[2-(2,2-difluoroethoxy)ethyl]-2-(methylamino)-5-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2,2-difluoroethoxy)ethyl]-2-(methylamino)-5-nitrobenzamide
PubChem CID103097014
Molecular FormulaC12H15F2N3O4
Molecular Weight303.27 g/mol
Exact Mass303.10
IUPAC NameN-[2-(2,2-difluoroethoxy)ethyl]-2-(methylamino)-5-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NCCOCC(F)F
InChIInChI=1S/C12H15F2N3O4/c1-15-10-3-2-8(17(19)20)6-9(10)12(18)16-4-5-21-7-11(13)14/h2-3,6,11,15H,4-5,7H2,1H3,(H,16,18)
InChIKeyBJVHKOPEPFLUGE-UHFFFAOYSA-N
XLogP1.65
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(methylamino)-N-[2-(2-methylpropoxy)ethyl]-5-nitrobenzamide
CID 115588576
2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-nitrobenzamide
CID 103082387
N-(3-methoxypropyl)-2-(methylamino)-5-nitrobenzamide
CID 35513765
2-(methylamino)-N-(2-methylsulfinylethyl)-5-nitrobenzamide
CID 115616666
2-(methylamino)-N-(3-methylsulfinylbutyl)-5-nitrobenzamide
CID 115729431
N-(3-cyclopropylpropyl)-2-(methylamino)-5-nitrobenzamide
CID 115635942
2-fluoro-N-(2-methoxyethyl)-5-nitrobenzamide
CID 43377388
2-hydrazinyl-N-(3-methoxypropyl)-5-nitrobenzamide
CID 62241467
2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-5-nitrobenzamide
CID 115700390
N-[[4-(methoxymethyl)phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
CID 46415800
2-(methylamino)-5-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 60972399
2-(methylamino)-5-nitro-N-[(2S)-2-phenylpropyl]benzamide
CID 27017917

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-2-(methylamino)-5-nitrobenzamide?
The IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-2-(methylamino)-5-nitrobenzamide (CID 103097014) is N-[2-(2,2-difluoroethoxy)ethyl]-2-(methylamino)-5-nitrobenzamide.
What is the SMILES notation for N-[2-(2,2-difluoroethoxy)ethyl]-2-(methylamino)-5-nitrobenzamide?
The canonical SMILES for N-[2-(2,2-difluoroethoxy)ethyl]-2-(methylamino)-5-nitrobenzamide is CNc1ccc([N+](=O)[O-])cc1C(=O)NCCOCC(F)F.
What is the InChIKey of N-[2-(2,2-difluoroethoxy)ethyl]-2-(methylamino)-5-nitrobenzamide?
The InChIKey is BJVHKOPEPFLUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O4/c1-15-10-3-2-8(17(19)20)6-9(10)12(18)16-4-5-21-7-11(13)14/h2-3,6,11,15H,4-5,7H2,1H3,(H,16,18).
What are the key properties of N-[2-(2,2-difluoroethoxy)ethyl]-2-(methylamino)-5-nitrobenzamide?
N-[2-(2,2-difluoroethoxy)ethyl]-2-(methylamino)-5-nitrobenzamide has a molecular weight of 303.27 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoroethoxy)ethyl]-2-(methylamino)-5-nitrobenzamide is sourced from PubChem (CID 103097014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).