4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-nitrobenzamide

C12H15FN2O5 — CID 107866662

IUPAC4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-nitrobenzamide
SMILESCCC(CO)(CO)NC(=O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O5/c1-2-12(6-16,7-17)14-11(18)9-4-3-8(13)5-10(9)15(19)20/h3-5,16-17H,2,6-7H2,1H3,(H,14,18)
InChIKeyPAZHIJPBSZBNLF-UHFFFAOYSA-N
MW286.26 g/mol
LogP0.60
Rot. Bonds6

About 4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-nitrobenzamide

4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-nitrobenzamide (PubChem CID 107866662) has the molecular formula C12H15FN2O5 and a molecular weight of 286.26 g/mol. Its IUPAC name is 4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-nitrobenzamide
PubChem CID107866662
Molecular FormulaC12H15FN2O5
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-nitrobenzamide
SMILESCCC(CO)(CO)NC(=O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O5/c1-2-12(6-16,7-17)14-11(18)9-4-3-8(13)5-10(9)15(19)20/h3-5,16-17H,2,6-7H2,1H3,(H,14,18)
InChIKeyPAZHIJPBSZBNLF-UHFFFAOYSA-N
XLogP0.60
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2,4-difluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-nitrobenzamide
CID 107866615
N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-fluoro-2-nitrobenzamide
CID 107867999
N-(2,2-difluoro-3-hydroxypropyl)-4-fluoro-2-nitrobenzamide
CID 104858227
N-[3-(hydroxymethyl)pentan-3-yl]-5-methyl-2-nitrobenzamide
CID 65463249
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-fluoro-2-methylbenzamide
CID 114008483
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-nitrobenzamide
CID 107867979
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-difluoro-3-nitrobenzamide
CID 107867708
N-[1-chloro-2-(chloromethyl)butan-2-yl]-4,5-difluoro-2-nitrobenzamide
CID 107867431
N-(3-ethylpentan-3-yl)-3-fluoro-4-nitrobenzamide
CID 65038833
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-nitrobenzamide
CID 107845705
4-fluoro-N-[2-(methylamino)propyl]-2-nitrobenzamide
CID 120832941

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-nitrobenzamide?
The IUPAC name of 4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-nitrobenzamide (CID 107866662) is 4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-nitrobenzamide.
What is the SMILES notation for 4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-nitrobenzamide?
The canonical SMILES for 4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-nitrobenzamide is CCC(CO)(CO)NC(=O)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-nitrobenzamide?
The InChIKey is PAZHIJPBSZBNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O5/c1-2-12(6-16,7-17)14-11(18)9-4-3-8(13)5-10(9)15(19)20/h3-5,16-17H,2,6-7H2,1H3,(H,14,18).
What are the key properties of 4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-nitrobenzamide?
4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-nitrobenzamide has a molecular weight of 286.26 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 107866662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).