N-tert-butyl-2,4-difluoro-5-nitrobenzamide

C11H12F2N2O3 — CID 64592660

IUPACN-tert-butyl-2,4-difluoro-5-nitrobenzamide
SMILESCC(C)(C)NC(=O)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C11H12F2N2O3/c1-11(2,3)14-10(16)6-4-9(15(17)18)8(13)5-7(6)12/h4-5H,1-3H3,(H,14,16)
InChIKeyYMDAZLZYYZPGJL-UHFFFAOYSA-N
MW258.22 g/mol
LogP2.40
Rot. Bonds2

About N-tert-butyl-2,4-difluoro-5-nitrobenzamide

N-tert-butyl-2,4-difluoro-5-nitrobenzamide (PubChem CID 64592660) has the molecular formula C11H12F2N2O3 and a molecular weight of 258.22 g/mol. Its IUPAC name is N-tert-butyl-2,4-difluoro-5-nitrobenzamide.

Molecular Properties

Compound NameN-tert-butyl-2,4-difluoro-5-nitrobenzamide
PubChem CID64592660
Molecular FormulaC11H12F2N2O3
Molecular Weight258.22 g/mol
Exact Mass258.08
IUPAC NameN-tert-butyl-2,4-difluoro-5-nitrobenzamide
SMILESCC(C)(C)NC(=O)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C11H12F2N2O3/c1-11(2,3)14-10(16)6-4-9(15(17)18)8(13)5-7(6)12/h4-5H,1-3H3,(H,14,16)
InChIKeyYMDAZLZYYZPGJL-UHFFFAOYSA-N
XLogP2.40
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 52.40
H-Bond Donors ≤ 51
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

3-[(2,4-difluoro-5-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 64672093
2,4-difluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-nitrobenzamide
CID 107866615
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104583877
N-(1,3-dihydroxypropan-2-yl)-2,4-difluoro-5-nitrobenzamide
CID 65315195
N-[2-(dimethylamino)-2-methylpropyl]-2,5-difluoro-4-nitrobenzamide
CID 104585569
N-tert-butyl-2,4-difluoro-5-sulfamoylbenzamide
CID 65375638
2,4-difluoro-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide
CID 106352916
2,4-difluoro-N-(4-hydroxycyclohexyl)-5-nitrobenzamide
CID 43508871
iodo 2,4-difluoro-5-nitrobenzoate
CID 143303840
4-fluoro-N-methyl-2-(methylamino)-5-nitrobenzamide
CID 143132680
acetic acid;1,2,4-trifluoro-5-nitrobenzene
CID 174830046
1-N,2-N,4-N,5-N-tetratert-butylbenzene-1,2,4,5-tetracarboxamide
CID 141420303

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2,4-difluoro-5-nitrobenzamide?
The IUPAC name of N-tert-butyl-2,4-difluoro-5-nitrobenzamide (CID 64592660) is N-tert-butyl-2,4-difluoro-5-nitrobenzamide.
What is the SMILES notation for N-tert-butyl-2,4-difluoro-5-nitrobenzamide?
The canonical SMILES for N-tert-butyl-2,4-difluoro-5-nitrobenzamide is CC(C)(C)NC(=O)c1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of N-tert-butyl-2,4-difluoro-5-nitrobenzamide?
The InChIKey is YMDAZLZYYZPGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O3/c1-11(2,3)14-10(16)6-4-9(15(17)18)8(13)5-7(6)12/h4-5H,1-3H3,(H,14,16).
What are the key properties of N-tert-butyl-2,4-difluoro-5-nitrobenzamide?
N-tert-butyl-2,4-difluoro-5-nitrobenzamide has a molecular weight of 258.22 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2,4-difluoro-5-nitrobenzamide is sourced from PubChem (CID 64592660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).