3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitrobenzamide

C13H15FN2O4 — CID 104957240

IUPAC3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitrobenzamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15FN2O4/c14-9-5-8(6-10(7-9)16(19)20)13(18)15-11-3-1-2-4-12(11)17/h5-7,11-12,17H,1-4H2,(H,15,18)/t11-,12-/m0/s1
InChIKeyHXWRVBAIUKXURZ-RYUDHWBXSA-N
MW282.27 g/mol
LogP1.77
Rot. Bonds3

About 3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitrobenzamide

3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitrobenzamide (PubChem CID 104957240) 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]-5-nitrobenzamide.

Molecular Properties

Compound Name3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitrobenzamide
PubChem CID104957240
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitrobenzamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15FN2O4/c14-9-5-8(6-10(7-9)16(19)20)13(18)15-11-3-1-2-4-12(11)17/h5-7,11-12,17H,1-4H2,(H,15,18)/t11-,12-/m0/s1
InChIKeyHXWRVBAIUKXURZ-RYUDHWBXSA-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

3,5-difluoro-N-(2-hydroxycyclohexyl)benzamide
CID 55063928
N-[2-(bromomethyl)cyclohexyl]-3-fluoro-5-nitrobenzamide
CID 106367066
N-(4-aminocyclohexyl)-3-fluoro-5-nitrobenzamide
CID 81478632
N-[(1S,2S)-2-hydroxycyclopentyl]-4-nitrobenzamide
CID 95562447
2-fluoro-N-(2-hydroxycyclohexyl)-3-methyl-5-nitrobenzamide
CID 103297335
3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-nitrobenzamide
CID 104957120
3-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-5-nitrobenzamide
CID 114631199
N-(4-aminocyclohexyl)-3-fluoro-5-nitrobenzamide;hydrochloride
CID 119476689
N-cyclooctyl-3,5-dinitrobenzamide
CID 4130171
1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide
CID 4058305
3-fluoro-N-[(1R,2R)-2-hydroxycyclopentyl]benzamide
CID 40605325
N-(2-hydroxycyclohexyl)-2-methyl-5-nitrobenzamide
CID 62361086

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitrobenzamide?
The IUPAC name of 3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitrobenzamide (CID 104957240) is 3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitrobenzamide.
What is the SMILES notation for 3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitrobenzamide?
The canonical SMILES for 3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitrobenzamide is O=C(N[C@H]1CCCC[C@@H]1O)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitrobenzamide?
The InChIKey is HXWRVBAIUKXURZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H15FN2O4/c14-9-5-8(6-10(7-9)16(19)20)13(18)15-11-3-1-2-4-12(11)17/h5-7,11-12,17H,1-4H2,(H,15,18)/t11-,12-/m0/s1.
What are the key properties of 3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitrobenzamide?
3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-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]-5-nitrobenzamide is sourced from PubChem (CID 104957240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).