N-(3,3-dimethylbutan-2-yl)-2,5-difluoro-N-methyl-3-nitrobenzamide

C14H18F2N2O3 — CID 107121896

IUPACN-(3,3-dimethylbutan-2-yl)-2,5-difluoro-N-methyl-3-nitrobenzamide
SMILESCC(N(C)C(=O)c1cc(F)cc([N+](=O)[O-])c1F)C(C)(C)C
InChIInChI=1S/C14H18F2N2O3/c1-8(14(2,3)4)17(5)13(19)10-6-9(15)7-11(12(10)16)18(20)21/h6-8H,1-5H3
InChIKeyOVIIPIFOVMABQH-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.38
Rot. Bonds3

About N-(3,3-dimethylbutan-2-yl)-2,5-difluoro-N-methyl-3-nitrobenzamide

N-(3,3-dimethylbutan-2-yl)-2,5-difluoro-N-methyl-3-nitrobenzamide (PubChem CID 107121896) has the molecular formula C14H18F2N2O3 and a molecular weight of 300.31 g/mol. Its IUPAC name is N-(3,3-dimethylbutan-2-yl)-2,5-difluoro-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutan-2-yl)-2,5-difluoro-N-methyl-3-nitrobenzamide
PubChem CID107121896
Molecular FormulaC14H18F2N2O3
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC NameN-(3,3-dimethylbutan-2-yl)-2,5-difluoro-N-methyl-3-nitrobenzamide
SMILESCC(N(C)C(=O)c1cc(F)cc([N+](=O)[O-])c1F)C(C)(C)C
InChIInChI=1S/C14H18F2N2O3/c1-8(14(2,3)4)17(5)13(19)10-6-9(15)7-11(12(10)16)18(20)21/h6-8H,1-5H3
InChIKeyOVIIPIFOVMABQH-UHFFFAOYSA-N
XLogP3.38
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2,5-difluoro-N-methyl-3-nitro-N-pentan-2-ylbenzamide
CID 107121826
N-(1-cyclopropylethyl)-2,5-difluoro-N-methyl-3-nitrobenzamide
CID 107121820
2,5-difluoro-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzamide
CID 107122086
2,5-difluoro-N-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 107121843
N-(2-cyanopropyl)-2,5-difluoro-N-methyl-3-nitrobenzamide
CID 107121890
N-(2,3-dimethylbutyl)-2,5-difluoro-3-nitrobenzamide
CID 107122121
N-(3-bromo-2-methylbutan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107123556
2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-methylamino]propanoic acid
CID 119209558
2,5-difluoro-3-nitrobenzoic acid
CID 15622527
2-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-N-methylbenzamide
CID 60939640
2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-nitrobenzamide
CID 107121985
2,5-difluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
CID 106180625

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutan-2-yl)-2,5-difluoro-N-methyl-3-nitrobenzamide?
The IUPAC name of N-(3,3-dimethylbutan-2-yl)-2,5-difluoro-N-methyl-3-nitrobenzamide (CID 107121896) is N-(3,3-dimethylbutan-2-yl)-2,5-difluoro-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(3,3-dimethylbutan-2-yl)-2,5-difluoro-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-(3,3-dimethylbutan-2-yl)-2,5-difluoro-N-methyl-3-nitrobenzamide is CC(N(C)C(=O)c1cc(F)cc([N+](=O)[O-])c1F)C(C)(C)C.
What is the InChIKey of N-(3,3-dimethylbutan-2-yl)-2,5-difluoro-N-methyl-3-nitrobenzamide?
The InChIKey is OVIIPIFOVMABQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O3/c1-8(14(2,3)4)17(5)13(19)10-6-9(15)7-11(12(10)16)18(20)21/h6-8H,1-5H3.
What are the key properties of N-(3,3-dimethylbutan-2-yl)-2,5-difluoro-N-methyl-3-nitrobenzamide?
N-(3,3-dimethylbutan-2-yl)-2,5-difluoro-N-methyl-3-nitrobenzamide has a molecular weight of 300.31 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutan-2-yl)-2,5-difluoro-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 107121896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).