3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-nitrobenzamide

C13H15FN2O4 — CID 104957120

IUPAC3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-nitrobenzamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H15FN2O4/c14-9-7-8(5-6-11(9)16(19)20)13(18)15-10-3-1-2-4-12(10)17/h5-7,10,12,17H,1-4H2,(H,15,18)/t10-,12-/m0/s1
InChIKeyOEUZXOMYBHAACJ-JQWIXIFHSA-N
MW282.27 g/mol
LogP1.77
Rot. Bonds3

About 3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-nitrobenzamide

3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-nitrobenzamide (PubChem CID 104957120) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-nitrobenzamide
PubChem CID104957120
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-nitrobenzamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H15FN2O4/c14-9-7-8(5-6-11(9)16(19)20)13(18)15-10-3-1-2-4-12(10)17/h5-7,10,12,17H,1-4H2,(H,15,18)/t10-,12-/m0/s1
InChIKeyOEUZXOMYBHAACJ-JQWIXIFHSA-N
XLogP1.77
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 ≤ 51.77
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

2-[(3-fluoro-4-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 64813719
N-(2-cyclopropyloxolan-3-yl)-3-fluoro-4-nitrobenzamide
CID 103864653
N-(2,2-dimethylcyclohexyl)-3-fluoro-4-nitrobenzamide
CID 79869888
3-fluoro-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80611768
3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitrobenzamide
CID 104957240
N-[(1S,2S)-2-hydroxycyclopentyl]-4-nitrobenzamide
CID 95562447
4-chloro-N-[2-[(4-chloro-3-nitrobenzoyl)amino]cyclohexyl]-3-nitrobenzamide
CID 3385359
4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-nitrobenzamide
CID 104927193
3-methyl-N-(2-methylcyclohexyl)-4-nitrobenzamide
CID 46799090
3-chloro-N-(2-methylcyclohexyl)-4-nitrobenzamide
CID 82780893
N-(1,2-dimethylpiperidin-4-yl)-3-fluoro-4-nitrobenzamide
CID 79005458
4-bromo-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 27109566

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-nitrobenzamide?
The IUPAC name of 3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-nitrobenzamide (CID 104957120) is 3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-nitrobenzamide.
What is the SMILES notation for 3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-nitrobenzamide?
The canonical SMILES for 3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-nitrobenzamide is O=C(N[C@H]1CCCC[C@@H]1O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-nitrobenzamide?
The InChIKey is OEUZXOMYBHAACJ-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H15FN2O4/c14-9-7-8(5-6-11(9)16(19)20)13(18)15-10-3-1-2-4-12(10)17/h5-7,10,12,17H,1-4H2,(H,15,18)/t10-,12-/m0/s1.
What are the key properties of 3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-nitrobenzamide?
3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-nitrobenzamide has a molecular weight of 282.27 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-nitrobenzamide is sourced from PubChem (CID 104957120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).