N-(3,3-dimethylbutan-2-yl)-3-fluoro-4-nitrobenzamide

C13H17FN2O3 — CID 113235175

IUPACN-(3,3-dimethylbutan-2-yl)-3-fluoro-4-nitrobenzamide
SMILESCC(NC(=O)c1ccc([N+](=O)[O-])c(F)c1)C(C)(C)C
InChIInChI=1S/C13H17FN2O3/c1-8(13(2,3)4)15-12(17)9-5-6-11(16(18)19)10(14)7-9/h5-8H,1-4H3,(H,15,17)
InChIKeyZVADMVOHNOSSSZ-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.90
Rot. Bonds3

About N-(3,3-dimethylbutan-2-yl)-3-fluoro-4-nitrobenzamide

N-(3,3-dimethylbutan-2-yl)-3-fluoro-4-nitrobenzamide (PubChem CID 113235175) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is N-(3,3-dimethylbutan-2-yl)-3-fluoro-4-nitrobenzamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutan-2-yl)-3-fluoro-4-nitrobenzamide
PubChem CID113235175
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC NameN-(3,3-dimethylbutan-2-yl)-3-fluoro-4-nitrobenzamide
SMILESCC(NC(=O)c1ccc([N+](=O)[O-])c(F)c1)C(C)(C)C
InChIInChI=1S/C13H17FN2O3/c1-8(13(2,3)4)15-12(17)9-5-6-11(16(18)19)10(14)7-9/h5-8H,1-4H3,(H,15,17)
InChIKeyZVADMVOHNOSSSZ-UHFFFAOYSA-N
XLogP2.90
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.90
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-fluoro-4-nitro-N-(1-pyridin-4-ylethyl)benzamide
CID 62681450
N-(1-cyanopropan-2-yl)-3-fluoro-4-nitrobenzamide
CID 55104035
3-fluoro-N-[(2-methylpropan-2-yl)oxy]-4-nitrobenzamide
CID 82724797
3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzamide
CID 103919912
3-fluoro-N-(2-hydroxypropyl)-4-nitrobenzamide
CID 55103599
N-(3,3-dimethylbutan-2-yl)-4-fluoro-3-methylbenzamide
CID 115622752
N-(3-ethylpentan-3-yl)-3-fluoro-4-nitrobenzamide
CID 65038833
5-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-2-nitrobenzamide
CID 104829906
3-fluoro-4-nitro-N-(1-pyridin-3-ylethyl)benzamide
CID 62681449
3,4-dichloro-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzamide
CID 115622723
N-(2,3-dihydroxy-2-methylpropyl)-3-fluoro-4-nitrobenzamide
CID 66168183
3-fluoro-N-hex-5-yn-3-yl-4-nitrobenzamide
CID 113241245

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutan-2-yl)-3-fluoro-4-nitrobenzamide?
The IUPAC name of N-(3,3-dimethylbutan-2-yl)-3-fluoro-4-nitrobenzamide (CID 113235175) is N-(3,3-dimethylbutan-2-yl)-3-fluoro-4-nitrobenzamide.
What is the SMILES notation for N-(3,3-dimethylbutan-2-yl)-3-fluoro-4-nitrobenzamide?
The canonical SMILES for N-(3,3-dimethylbutan-2-yl)-3-fluoro-4-nitrobenzamide is CC(NC(=O)c1ccc([N+](=O)[O-])c(F)c1)C(C)(C)C.
What is the InChIKey of N-(3,3-dimethylbutan-2-yl)-3-fluoro-4-nitrobenzamide?
The InChIKey is ZVADMVOHNOSSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-8(13(2,3)4)15-12(17)9-5-6-11(16(18)19)10(14)7-9/h5-8H,1-4H3,(H,15,17).
What are the key properties of N-(3,3-dimethylbutan-2-yl)-3-fluoro-4-nitrobenzamide?
N-(3,3-dimethylbutan-2-yl)-3-fluoro-4-nitrobenzamide has a molecular weight of 268.29 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutan-2-yl)-3-fluoro-4-nitrobenzamide is sourced from PubChem (CID 113235175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).