N-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide

C13H15F2N3O4 — CID 100683029

IUPACN-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCC(=O)N(C)CC(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15F2N3O4/c1-8-5-9(3-4-10(8)18(21)22)13(20)16-6-12(19)17(2)7-11(14)15/h3-5,11H,6-7H2,1-2H3,(H,16,20)
InChIKeyKBIMLQYCRLYMMQ-UHFFFAOYSA-N
MW315.28 g/mol
LogP1.36
Rot. Bonds6

About N-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide

N-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide (PubChem CID 100683029) has the molecular formula C13H15F2N3O4 and a molecular weight of 315.28 g/mol. Its IUPAC name is N-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide
PubChem CID100683029
Molecular FormulaC13H15F2N3O4
Molecular Weight315.28 g/mol
Exact Mass315.10
IUPAC NameN-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCC(=O)N(C)CC(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15F2N3O4/c1-8-5-9(3-4-10(8)18(21)22)13(20)16-6-12(19)17(2)7-11(14)15/h3-5,11H,6-7H2,1-2H3,(H,16,20)
InChIKeyKBIMLQYCRLYMMQ-UHFFFAOYSA-N
XLogP1.36
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 51.36
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

2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2404866
3-methyl-N-[2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 86787096
3-methyl-4-nitro-N-(2-oxo-2-piperidin-1-ylethyl)benzamide
CID 78782618
N-[(2S)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 83030965
N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 41453630
3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide
CID 120832355
N-(3-chlorobutyl)-3-methyl-4-nitrobenzamide
CID 114301822
N-(2-hydroxy-2-methylbutyl)-3-methyl-4-nitrobenzamide
CID 65114393
N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-4-nitrobenzamide
CID 104862723
N-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 26373217
N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride
CID 119628423
2,2-dimethyl-3-[[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]amino]propanoic acid
CID 120528000

Frequently Asked Questions

What is the IUPAC name of N-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide (CID 100683029) is N-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NCC(=O)N(C)CC(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of N-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide?
The InChIKey is KBIMLQYCRLYMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O4/c1-8-5-9(3-4-10(8)18(21)22)13(20)16-6-12(19)17(2)7-11(14)15/h3-5,11H,6-7H2,1-2H3,(H,16,20).
What are the key properties of N-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide?
N-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide has a molecular weight of 315.28 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 100683029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).