N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,6-difluoro-3-nitrobenzamide

C12H13F2N3O4 — CID 103740040

IUPACN-(3-amino-2,2-dimethyl-3-oxopropyl)-2,6-difluoro-3-nitrobenzamide
SMILESCC(C)(CNC(=O)c1c(F)ccc([N+](=O)[O-])c1F)C(N)=O
InChIInChI=1S/C12H13F2N3O4/c1-12(2,11(15)19)5-16-10(18)8-6(13)3-4-7(9(8)14)17(20)21/h3-4H,5H2,1-2H3,(H2,15,19)(H,16,18)
InChIKeyDRCIYFCUGNGUMR-UHFFFAOYSA-N
MW301.25 g/mol
LogP1.11
Rot. Bonds5

About N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,6-difluoro-3-nitrobenzamide

N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,6-difluoro-3-nitrobenzamide (PubChem CID 103740040) has the molecular formula C12H13F2N3O4 and a molecular weight of 301.25 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,6-difluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethyl-3-oxopropyl)-2,6-difluoro-3-nitrobenzamide
PubChem CID103740040
Molecular FormulaC12H13F2N3O4
Molecular Weight301.25 g/mol
Exact Mass301.09
IUPAC NameN-(3-amino-2,2-dimethyl-3-oxopropyl)-2,6-difluoro-3-nitrobenzamide
SMILESCC(C)(CNC(=O)c1c(F)ccc([N+](=O)[O-])c1F)C(N)=O
InChIInChI=1S/C12H13F2N3O4/c1-12(2,11(15)19)5-16-10(18)8-6(13)3-4-7(9(8)14)17(20)21/h3-4H,5H2,1-2H3,(H2,15,19)(H,16,18)
InChIKeyDRCIYFCUGNGUMR-UHFFFAOYSA-N
XLogP1.11
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 51.11
H-Bond Donors ≤ 52
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

N-[2-(carbamoylamino)ethyl]-2,6-difluoro-3-nitrobenzamide
CID 103740689
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2,6-difluoro-3-nitrobenzamide
CID 106096207
3-[(2,6-difluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 79773538
2,6-difluoro-N-[(2-methylcyclopropyl)methyl]-3-nitrobenzamide
CID 103740035
[(2,6-difluoro-3-nitrobenzoyl)amino]urea
CID 79772861
2,6-difluoro-N-[2-(methylamino)-2-oxoethyl]-3-nitrobenzamide
CID 113252599
N-(4-aminobutyl)-2,6-difluoro-3-nitrobenzamide
CID 79773252
N-(2-bromoethyl)-2,6-difluoro-3-nitrobenzamide
CID 79772843
2,6-difluoro-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 103740568
2,6-difluoro-3-nitrobenzamide
CID 2780101
2,6-difluoro-N-(4-methylsulfanylbutyl)-3-nitrobenzamide
CID 103740692
2,6-difluoro-3-nitro-N-(2-propan-2-yloxyethyl)benzamide
CID 104582048

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,6-difluoro-3-nitrobenzamide?
The IUPAC name of N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,6-difluoro-3-nitrobenzamide (CID 103740040) is N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,6-difluoro-3-nitrobenzamide.
What is the SMILES notation for N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,6-difluoro-3-nitrobenzamide?
The canonical SMILES for N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,6-difluoro-3-nitrobenzamide is CC(C)(CNC(=O)c1c(F)ccc([N+](=O)[O-])c1F)C(N)=O.
What is the InChIKey of N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,6-difluoro-3-nitrobenzamide?
The InChIKey is DRCIYFCUGNGUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O4/c1-12(2,11(15)19)5-16-10(18)8-6(13)3-4-7(9(8)14)17(20)21/h3-4H,5H2,1-2H3,(H2,15,19)(H,16,18).
What are the key properties of N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,6-difluoro-3-nitrobenzamide?
N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,6-difluoro-3-nitrobenzamide has a molecular weight of 301.25 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,6-difluoro-3-nitrobenzamide is sourced from PubChem (CID 103740040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).