N-(4-chlorocyclohexyl)-4,5-difluoro-2-nitrobenzamide

C13H13ClF2N2O3 — CID 114296950

IUPACN-(4-chlorocyclohexyl)-4,5-difluoro-2-nitrobenzamide
SMILESO=C(NC1CCC(Cl)CC1)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13ClF2N2O3/c14-7-1-3-8(4-2-7)17-13(19)9-5-10(15)11(16)6-12(9)18(20)21/h5-8H,1-4H2,(H,17,19)
InChIKeyGNSKJJMAVVOUHC-UHFFFAOYSA-N
MW318.71 g/mol
LogP3.15
Rot. Bonds3

About N-(4-chlorocyclohexyl)-4,5-difluoro-2-nitrobenzamide

N-(4-chlorocyclohexyl)-4,5-difluoro-2-nitrobenzamide (PubChem CID 114296950) has the molecular formula C13H13ClF2N2O3 and a molecular weight of 318.71 g/mol. Its IUPAC name is N-(4-chlorocyclohexyl)-4,5-difluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-(4-chlorocyclohexyl)-4,5-difluoro-2-nitrobenzamide
PubChem CID114296950
Molecular FormulaC13H13ClF2N2O3
Molecular Weight318.71 g/mol
Exact Mass318.06
IUPAC NameN-(4-chlorocyclohexyl)-4,5-difluoro-2-nitrobenzamide
SMILESO=C(NC1CCC(Cl)CC1)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13ClF2N2O3/c14-7-1-3-8(4-2-7)17-13(19)9-5-10(15)11(16)6-12(9)18(20)21/h5-8H,1-4H2,(H,17,19)
InChIKeyGNSKJJMAVVOUHC-UHFFFAOYSA-N
XLogP3.15
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.71
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(4-chlorocyclohexyl)-4,5-difluoro-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopropyl-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 55042740
N-cyclopropyl-4-fluoro-2-nitrobenzamide
CID 112698911
N-cyclopropyl-4-fluoro-2-methyl-5-nitrobenzamide
CID 156846136
2,4-difluoro-N-(4-hydroxycyclohexyl)-5-nitrobenzamide
CID 43508871
2,5-difluoro-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide
CID 67159216
2,5-difluoro-4-nitro-N-(oxolan-3-yl)benzamide
CID 113322132
N-(4-aminocyclohexyl)-4-chloro-2-nitrobenzamide
CID 62313306
4-fluoro-5-hydrazinyl-N-(3-methylcyclopentyl)-2-nitrobenzamide
CID 114541023
4,5-difluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide
CID 63084632
4,5-difluoro-2-nitro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 75417753
N-cyclopropyl-5-(methylamino)-2-nitrobenzamide
CID 62172017
5-fluoro-2-nitro-N-(oxolan-3-yl)benzamide
CID 80717470

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorocyclohexyl)-4,5-difluoro-2-nitrobenzamide?
The IUPAC name of N-(4-chlorocyclohexyl)-4,5-difluoro-2-nitrobenzamide (CID 114296950) is N-(4-chlorocyclohexyl)-4,5-difluoro-2-nitrobenzamide.
What is the SMILES notation for N-(4-chlorocyclohexyl)-4,5-difluoro-2-nitrobenzamide?
The canonical SMILES for N-(4-chlorocyclohexyl)-4,5-difluoro-2-nitrobenzamide is O=C(NC1CCC(Cl)CC1)c1cc(F)c(F)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-chlorocyclohexyl)-4,5-difluoro-2-nitrobenzamide?
The InChIKey is GNSKJJMAVVOUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N2O3/c14-7-1-3-8(4-2-7)17-13(19)9-5-10(15)11(16)6-12(9)18(20)21/h5-8H,1-4H2,(H,17,19).
What are the key properties of N-(4-chlorocyclohexyl)-4,5-difluoro-2-nitrobenzamide?
N-(4-chlorocyclohexyl)-4,5-difluoro-2-nitrobenzamide has a molecular weight of 318.71 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorocyclohexyl)-4,5-difluoro-2-nitrobenzamide is sourced from PubChem (CID 114296950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).