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

C14H18F2N2O2 — CID 115508041

IUPACN-(3,3-dimethylcyclohexyl)-3,5-difluoro-2-nitroaniline
SMILESCC1(C)CCCC(Nc2cc(F)cc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C14H18F2N2O2/c1-14(2)5-3-4-10(8-14)17-12-7-9(15)6-11(16)13(12)18(19)20/h6-7,10,17H,3-5,8H2,1-2H3
InChIKeyMVXKCLWVYAIVMO-UHFFFAOYSA-N
MW284.31 g/mol
LogP4.25
Rot. Bonds3

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

N-(3,3-dimethylcyclohexyl)-3,5-difluoro-2-nitroaniline (PubChem CID 115508041) has the molecular formula C14H18F2N2O2 and a molecular weight of 284.31 g/mol. Its IUPAC name is N-(3,3-dimethylcyclohexyl)-3,5-difluoro-2-nitroaniline.

Molecular Properties

Compound NameN-(3,3-dimethylcyclohexyl)-3,5-difluoro-2-nitroaniline
PubChem CID115508041
Molecular FormulaC14H18F2N2O2
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC NameN-(3,3-dimethylcyclohexyl)-3,5-difluoro-2-nitroaniline
SMILESCC1(C)CCCC(Nc2cc(F)cc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C14H18F2N2O2/c1-14(2)5-3-4-10(8-14)17-12-7-9(15)6-11(16)13(12)18(19)20/h6-7,10,17H,3-5,8H2,1-2H3
InChIKeyMVXKCLWVYAIVMO-UHFFFAOYSA-N
XLogP4.25
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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-(3,3-dimethylcyclohexyl)-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

Related Compounds

5-bromo-N-(3,3-dimethylcyclohexyl)-4-fluoro-2-nitroaniline
CID 116737260
N-(3,5-difluoro-2-nitrophenyl)-1-methylpiperidin-3-amine
CID 115507795
N-(3-ethylcyclohexyl)-3,5-difluoro-2-nitroaniline
CID 115507980
4-bromo-N-(3,3-dimethylcyclohexyl)-2,5-difluoroaniline
CID 107609541
N-(3,3-dimethylcyclopentyl)-2,4-difluoro-5-nitroaniline
CID 80705925
N-(3,3-dimethylcyclopentyl)-2,3,5-trifluoroaniline
CID 80705583
5-bromo-N-(3,3-dimethylcyclopentyl)-4-fluoro-2-nitroaniline
CID 114547961
2-(3,5-difluoro-2-nitroanilino)cyclohexan-1-ol
CID 115507892
N-(4-fluoro-2-nitrophenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083848
N-(3,3-dimethylcyclohexyl)-4-fluoro-2-iodoaniline
CID 79768980
3-N-(3,3-dimethylcyclopentyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 114542074
3-(3,5-difluoro-2-nitroanilino)-1-methylpyrrolidin-2-one
CID 106258508

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylcyclohexyl)-3,5-difluoro-2-nitroaniline?
The IUPAC name of N-(3,3-dimethylcyclohexyl)-3,5-difluoro-2-nitroaniline (CID 115508041) is N-(3,3-dimethylcyclohexyl)-3,5-difluoro-2-nitroaniline.
What is the SMILES notation for N-(3,3-dimethylcyclohexyl)-3,5-difluoro-2-nitroaniline?
The canonical SMILES for N-(3,3-dimethylcyclohexyl)-3,5-difluoro-2-nitroaniline is CC1(C)CCCC(Nc2cc(F)cc(F)c2[N+](=O)[O-])C1.
What is the InChIKey of N-(3,3-dimethylcyclohexyl)-3,5-difluoro-2-nitroaniline?
The InChIKey is MVXKCLWVYAIVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2/c1-14(2)5-3-4-10(8-14)17-12-7-9(15)6-11(16)13(12)18(19)20/h6-7,10,17H,3-5,8H2,1-2H3.
What are the key properties of N-(3,3-dimethylcyclohexyl)-3,5-difluoro-2-nitroaniline?
N-(3,3-dimethylcyclohexyl)-3,5-difluoro-2-nitroaniline has a molecular weight of 284.31 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylcyclohexyl)-3,5-difluoro-2-nitroaniline is sourced from PubChem (CID 115508041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).