2-(difluoromethyl)-N-(2,2-dimethylcyclopentyl)-4-nitroaniline

C14H18F2N2O2 — CID 79871418

IUPAC2-(difluoromethyl)-N-(2,2-dimethylcyclopentyl)-4-nitroaniline
SMILESCC1(C)CCCC1Nc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C14H18F2N2O2/c1-14(2)7-3-4-12(14)17-11-6-5-9(18(19)20)8-10(11)13(15)16/h5-6,8,12-13,17H,3-4,7H2,1-2H3
InChIKeyLVGNJELYCZHLFU-UHFFFAOYSA-N
MW284.31 g/mol
LogP4.52
Rot. Bonds4

About 2-(difluoromethyl)-N-(2,2-dimethylcyclopentyl)-4-nitroaniline

2-(difluoromethyl)-N-(2,2-dimethylcyclopentyl)-4-nitroaniline (PubChem CID 79871418) has the molecular formula C14H18F2N2O2 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-(2,2-dimethylcyclopentyl)-4-nitroaniline.

Molecular Properties

Compound Name2-(difluoromethyl)-N-(2,2-dimethylcyclopentyl)-4-nitroaniline
PubChem CID79871418
Molecular FormulaC14H18F2N2O2
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name2-(difluoromethyl)-N-(2,2-dimethylcyclopentyl)-4-nitroaniline
SMILESCC1(C)CCCC1Nc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C14H18F2N2O2/c1-14(2)7-3-4-12(14)17-11-6-5-9(18(19)20)8-10(11)13(15)16/h5-6,8,12-13,17H,3-4,7H2,1-2H3
InChIKeyLVGNJELYCZHLFU-UHFFFAOYSA-N
XLogP4.52
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 ≤ 54.52
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 2-(difluoromethyl)-N-(2,2-dimethylcyclopentyl)-4-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

N-(2,2-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 79828651
2-chloro-N-(2,2-dimethylcyclohexyl)-4-nitroaniline
CID 79828883
N-(2,2-dimethylcyclopentyl)-4-nitroaniline
CID 79859591
2-(difluoromethyl)-N-(3-methylcyclobutyl)-4-nitroaniline
CID 113467291
2-(difluoromethyl)-N-(2-ethylcyclohexyl)-4-nitroaniline
CID 63735458
N-[2-(difluoromethyl)-4-nitrophenyl]-2-methylpiperidin-3-amine
CID 114695531
N-(cyclopentylmethyl)-2-(difluoromethyl)-4-nitroaniline
CID 63750415
N-[2-(difluoromethyl)-4-nitrophenyl]-1,1-dioxothian-4-amine
CID 63749163
1-N-[2-(difluoromethyl)-4-nitrophenyl]cyclobutane-1,3-diamine
CID 63735977
N-(2,2-dimethylcyclopentyl)-4-fluoro-5-methyl-2-nitroaniline
CID 103591798
2-(difluoromethyl)-N-[(1-methylpiperidin-3-yl)methyl]-4-nitroaniline
CID 63734085
2-(difluoromethyl)-N-(3-ethyl-2-methylcyclopentyl)-4-nitroaniline
CID 64923386

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-(2,2-dimethylcyclopentyl)-4-nitroaniline?
The IUPAC name of 2-(difluoromethyl)-N-(2,2-dimethylcyclopentyl)-4-nitroaniline (CID 79871418) is 2-(difluoromethyl)-N-(2,2-dimethylcyclopentyl)-4-nitroaniline.
What is the SMILES notation for 2-(difluoromethyl)-N-(2,2-dimethylcyclopentyl)-4-nitroaniline?
The canonical SMILES for 2-(difluoromethyl)-N-(2,2-dimethylcyclopentyl)-4-nitroaniline is CC1(C)CCCC1Nc1ccc([N+](=O)[O-])cc1C(F)F.
What is the InChIKey of 2-(difluoromethyl)-N-(2,2-dimethylcyclopentyl)-4-nitroaniline?
The InChIKey is LVGNJELYCZHLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2/c1-14(2)7-3-4-12(14)17-11-6-5-9(18(19)20)8-10(11)13(15)16/h5-6,8,12-13,17H,3-4,7H2,1-2H3.
What are the key properties of 2-(difluoromethyl)-N-(2,2-dimethylcyclopentyl)-4-nitroaniline?
2-(difluoromethyl)-N-(2,2-dimethylcyclopentyl)-4-nitroaniline has a molecular weight of 284.31 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-(2,2-dimethylcyclopentyl)-4-nitroaniline is sourced from PubChem (CID 79871418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).