N-(3-ethylcyclohexyl)-3,5-difluoro-2-nitroaniline

C14H18F2N2O2 — CID 115507980

IUPACN-(3-ethylcyclohexyl)-3,5-difluoro-2-nitroaniline
SMILESCCC1CCCC(Nc2cc(F)cc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C14H18F2N2O2/c1-2-9-4-3-5-11(6-9)17-13-8-10(15)7-12(16)14(13)18(19)20/h7-9,11,17H,2-6H2,1H3
InChIKeyDHKJJSDYSPGVFY-UHFFFAOYSA-N
MW284.31 g/mol
LogP4.25
Rot. Bonds4

About N-(3-ethylcyclohexyl)-3,5-difluoro-2-nitroaniline

N-(3-ethylcyclohexyl)-3,5-difluoro-2-nitroaniline (PubChem CID 115507980) has the molecular formula C14H18F2N2O2 and a molecular weight of 284.31 g/mol. Its IUPAC name is N-(3-ethylcyclohexyl)-3,5-difluoro-2-nitroaniline.

Molecular Properties

Compound NameN-(3-ethylcyclohexyl)-3,5-difluoro-2-nitroaniline
PubChem CID115507980
Molecular FormulaC14H18F2N2O2
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC NameN-(3-ethylcyclohexyl)-3,5-difluoro-2-nitroaniline
SMILESCCC1CCCC(Nc2cc(F)cc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C14H18F2N2O2/c1-2-9-4-3-5-11(6-9)17-13-8-10(15)7-12(16)14(13)18(19)20/h7-9,11,17H,2-6H2,1H3
InChIKeyDHKJJSDYSPGVFY-UHFFFAOYSA-N
XLogP4.25
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-ethylcyclohexyl)-3,5-difluoro-2-nitroaniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylcyclohexyl)-3,5-difluoro-2-nitroaniline?
The IUPAC name of N-(3-ethylcyclohexyl)-3,5-difluoro-2-nitroaniline (CID 115507980) is N-(3-ethylcyclohexyl)-3,5-difluoro-2-nitroaniline.
What is the SMILES notation for N-(3-ethylcyclohexyl)-3,5-difluoro-2-nitroaniline?
The canonical SMILES for N-(3-ethylcyclohexyl)-3,5-difluoro-2-nitroaniline is CCC1CCCC(Nc2cc(F)cc(F)c2[N+](=O)[O-])C1.
What is the InChIKey of N-(3-ethylcyclohexyl)-3,5-difluoro-2-nitroaniline?
The InChIKey is DHKJJSDYSPGVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2/c1-2-9-4-3-5-11(6-9)17-13-8-10(15)7-12(16)14(13)18(19)20/h7-9,11,17H,2-6H2,1H3.
What are the key properties of N-(3-ethylcyclohexyl)-3,5-difluoro-2-nitroaniline?
N-(3-ethylcyclohexyl)-3,5-difluoro-2-nitroaniline has a molecular weight of 284.31 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylcyclohexyl)-3,5-difluoro-2-nitroaniline is sourced from PubChem (CID 115507980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).