N-(2-aminocyclohexyl)-2,6-difluoro-3-nitrobenzamide

C13H15F2N3O3 — CID 79758988

IUPACN-(2-aminocyclohexyl)-2,6-difluoro-3-nitrobenzamide
SMILESNC1CCCCC1NC(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H15F2N3O3/c14-7-5-6-10(18(20)21)12(15)11(7)13(19)17-9-4-2-1-3-8(9)16/h5-6,8-9H,1-4,16H2,(H,17,19)
InChIKeyRMUIPDVEDRKQLK-UHFFFAOYSA-N
MW299.28 g/mol
LogP1.87
Rot. Bonds3

About N-(2-aminocyclohexyl)-2,6-difluoro-3-nitrobenzamide

N-(2-aminocyclohexyl)-2,6-difluoro-3-nitrobenzamide (PubChem CID 79758988) has the molecular formula C13H15F2N3O3 and a molecular weight of 299.28 g/mol. Its IUPAC name is N-(2-aminocyclohexyl)-2,6-difluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-aminocyclohexyl)-2,6-difluoro-3-nitrobenzamide
PubChem CID79758988
Molecular FormulaC13H15F2N3O3
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC NameN-(2-aminocyclohexyl)-2,6-difluoro-3-nitrobenzamide
SMILESNC1CCCCC1NC(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H15F2N3O3/c14-7-5-6-10(18(20)21)12(15)11(7)13(19)17-9-4-2-1-3-8(9)16/h5-6,8-9H,1-4,16H2,(H,17,19)
InChIKeyRMUIPDVEDRKQLK-UHFFFAOYSA-N
XLogP1.87
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 51.87
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-(2-aminocyclopentyl)-2,6-difluoro-3-nitrobenzamide
CID 79773409
N-(2-aminocyclopropyl)-2,6-difluoro-3-nitrobenzamide
CID 79773195
N-[2-(aminomethyl)cyclopentyl]-2,6-difluoro-3-nitrobenzamide
CID 79760259
N-(2-bromocyclopentyl)-2,6-difluoro-3-nitrobenzamide
CID 80661523
N-(3-aminocyclobutyl)-2,6-difluoro-3-nitrobenzamide
CID 79773263
N-(2-aminocyclohexyl)-5-chloro-2-nitrobenzamide
CID 61037362
[(2,6-difluoro-3-nitrobenzoyl)amino]urea
CID 79772861
2,6-difluoro-3-nitro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 79773554
2,6-difluoro-3-nitro-N-(oxolan-3-yl)benzamide
CID 113322130
2,6-difluoro-3-nitro-N-(oxan-3-yl)benzamide
CID 103740066
N-(2,2-dimethylcyclopentyl)-2,6-difluoro-3-nitrobenzamide
CID 107122177
2-amino-N-cyclopentyl-6-fluoro-3-nitrobenzamide
CID 107122863

Frequently Asked Questions

What is the IUPAC name of N-(2-aminocyclohexyl)-2,6-difluoro-3-nitrobenzamide?
The IUPAC name of N-(2-aminocyclohexyl)-2,6-difluoro-3-nitrobenzamide (CID 79758988) is N-(2-aminocyclohexyl)-2,6-difluoro-3-nitrobenzamide.
What is the SMILES notation for N-(2-aminocyclohexyl)-2,6-difluoro-3-nitrobenzamide?
The canonical SMILES for N-(2-aminocyclohexyl)-2,6-difluoro-3-nitrobenzamide is NC1CCCCC1NC(=O)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of N-(2-aminocyclohexyl)-2,6-difluoro-3-nitrobenzamide?
The InChIKey is RMUIPDVEDRKQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O3/c14-7-5-6-10(18(20)21)12(15)11(7)13(19)17-9-4-2-1-3-8(9)16/h5-6,8-9H,1-4,16H2,(H,17,19).
What are the key properties of N-(2-aminocyclohexyl)-2,6-difluoro-3-nitrobenzamide?
N-(2-aminocyclohexyl)-2,6-difluoro-3-nitrobenzamide has a molecular weight of 299.28 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminocyclohexyl)-2,6-difluoro-3-nitrobenzamide is sourced from PubChem (CID 79758988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).