N-(4-aminocyclohexyl)-3-fluoro-5-nitrobenzamide

C13H16FN3O3 — CID 81478632

IUPACN-(4-aminocyclohexyl)-3-fluoro-5-nitrobenzamide
SMILESNC1CCC(NC(=O)c2cc(F)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H16FN3O3/c14-9-5-8(6-12(7-9)17(19)20)13(18)16-11-3-1-10(15)2-4-11/h5-7,10-11H,1-4,15H2,(H,16,18)
InChIKeySBEVXBLJBNJZOP-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.73
Rot. Bonds3

About N-(4-aminocyclohexyl)-3-fluoro-5-nitrobenzamide

N-(4-aminocyclohexyl)-3-fluoro-5-nitrobenzamide (PubChem CID 81478632) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-3-fluoro-5-nitrobenzamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-3-fluoro-5-nitrobenzamide
PubChem CID81478632
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC NameN-(4-aminocyclohexyl)-3-fluoro-5-nitrobenzamide
SMILESNC1CCC(NC(=O)c2cc(F)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H16FN3O3/c14-9-5-8(6-12(7-9)17(19)20)13(18)16-11-3-1-10(15)2-4-11/h5-7,10-11H,1-4,15H2,(H,16,18)
InChIKeySBEVXBLJBNJZOP-UHFFFAOYSA-N
XLogP1.73
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.73
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

N-(4-aminocyclohexyl)-3-fluoro-5-nitrobenzamide;hydrochloride
CID 119476689
3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid
CID 69078594
N-cyclooctyl-3,5-dinitrobenzamide
CID 4130171
1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide
CID 4058305
3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitrobenzamide
CID 104957240
3-bromo-N-cyclopropyl-5-nitrobenzamide
CID 26369865
N-(4-aminocyclohexyl)-3-fluorobenzamide
CID 43653117
3-chloro-N-(4-chlorocyclohexyl)-5-nitrobenzamide
CID 114297283
3-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-5-nitrobenzamide
CID 114631199
N-(3-aminocyclobutyl)-3-methyl-5-nitrobenzamide
CID 113396280
N-[2-(bromomethyl)cyclohexyl]-3-fluoro-5-nitrobenzamide
CID 106367066
ethyl 3-[(4-ethylcyclohexyl)carbamoyl]-5-nitrobenzoate
CID 112816351

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-3-fluoro-5-nitrobenzamide?
The IUPAC name of N-(4-aminocyclohexyl)-3-fluoro-5-nitrobenzamide (CID 81478632) is N-(4-aminocyclohexyl)-3-fluoro-5-nitrobenzamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-3-fluoro-5-nitrobenzamide?
The canonical SMILES for N-(4-aminocyclohexyl)-3-fluoro-5-nitrobenzamide is NC1CCC(NC(=O)c2cc(F)cc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-3-fluoro-5-nitrobenzamide?
The InChIKey is SBEVXBLJBNJZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c14-9-5-8(6-12(7-9)17(19)20)13(18)16-11-3-1-10(15)2-4-11/h5-7,10-11H,1-4,15H2,(H,16,18).
What are the key properties of N-(4-aminocyclohexyl)-3-fluoro-5-nitrobenzamide?
N-(4-aminocyclohexyl)-3-fluoro-5-nitrobenzamide has a molecular weight of 281.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-3-fluoro-5-nitrobenzamide is sourced from PubChem (CID 81478632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).