3-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-5-nitrobenzamide

C13H15FN2O4 — CID 114631199

IUPAC3-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-5-nitrobenzamide
SMILESCC1(C)C(O)CC1NC(=O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15FN2O4/c1-13(2)10(6-11(13)17)15-12(18)7-3-8(14)5-9(4-7)16(19)20/h3-5,10-11,17H,6H2,1-2H3,(H,15,18)
InChIKeyJQARECXLNIYTFM-UHFFFAOYSA-N
MW282.27 g/mol
LogP1.62
Rot. Bonds3

About 3-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-5-nitrobenzamide

3-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-5-nitrobenzamide (PubChem CID 114631199) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 3-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-5-nitrobenzamide
PubChem CID114631199
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name3-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-5-nitrobenzamide
SMILESCC1(C)C(O)CC1NC(=O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15FN2O4/c1-13(2)10(6-11(13)17)15-12(18)7-3-8(14)5-9(4-7)16(19)20/h3-5,10-11,17H,6H2,1-2H3,(H,15,18)
InChIKeyJQARECXLNIYTFM-UHFFFAOYSA-N
XLogP1.62
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 51.62
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

3-amino-5-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzamide
CID 114628218
3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitrobenzamide
CID 104957240
N-(4-aminocyclohexyl)-3-fluoro-5-nitrobenzamide
CID 81478632
N-(4-aminocyclohexyl)-3-fluoro-5-nitrobenzamide;hydrochloride
CID 119476689
1-ethyl-N-(3-hydroxy-2,2-dimethylcyclobutyl)-4-nitropyrrole-2-carboxamide
CID 114630719
3-fluoro-N-(4-methylpiperidin-4-yl)-5-nitrobenzamide
CID 114696332
3-bromo-4-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzamide
CID 104956529
3-chloro-4-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzamide
CID 114631205
N-[2-(bromomethyl)cyclohexyl]-3-fluoro-5-nitrobenzamide
CID 106367066
2-bromo-5-fluoro-N-[(1R,3R)-3-hydroxy-2,2-dimethylcyclobutyl]benzamide
CID 124572619
2-fluoro-6-hydroxy-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzamide
CID 104956514
5-amino-2,4-difluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzamide
CID 114628200

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-5-nitrobenzamide?
The IUPAC name of 3-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-5-nitrobenzamide (CID 114631199) is 3-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-5-nitrobenzamide.
What is the SMILES notation for 3-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-5-nitrobenzamide?
The canonical SMILES for 3-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-5-nitrobenzamide is CC1(C)C(O)CC1NC(=O)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-5-nitrobenzamide?
The InChIKey is JQARECXLNIYTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-13(2)10(6-11(13)17)15-12(18)7-3-8(14)5-9(4-7)16(19)20/h3-5,10-11,17H,6H2,1-2H3,(H,15,18).
What are the key properties of 3-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-5-nitrobenzamide?
3-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-5-nitrobenzamide has a molecular weight of 282.27 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-5-nitrobenzamide is sourced from PubChem (CID 114631199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).