3-(difluoromethyl)-4-[2-(dimethylamino)-2-methylpropoxy]aniline

C13H20F2N2O — CID 79679193

IUPAC3-(difluoromethyl)-4-[2-(dimethylamino)-2-methylpropoxy]aniline
SMILESCN(C)C(C)(C)COc1ccc(N)cc1C(F)F
InChIInChI=1S/C13H20F2N2O/c1-13(2,17(3)4)8-18-11-6-5-9(16)7-10(11)12(14)15/h5-7,12H,8,16H2,1-4H3
InChIKeyNIUPWZLGZRYZDB-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.93
Rot. Bonds5

About 3-(difluoromethyl)-4-[2-(dimethylamino)-2-methylpropoxy]aniline

3-(difluoromethyl)-4-[2-(dimethylamino)-2-methylpropoxy]aniline (PubChem CID 79679193) has the molecular formula C13H20F2N2O and a molecular weight of 258.31 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-[2-(dimethylamino)-2-methylpropoxy]aniline.

Molecular Properties

Compound Name3-(difluoromethyl)-4-[2-(dimethylamino)-2-methylpropoxy]aniline
PubChem CID79679193
Molecular FormulaC13H20F2N2O
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name3-(difluoromethyl)-4-[2-(dimethylamino)-2-methylpropoxy]aniline
SMILESCN(C)C(C)(C)COc1ccc(N)cc1C(F)F
InChIInChI=1S/C13H20F2N2O/c1-13(2,17(3)4)8-18-11-6-5-9(16)7-10(11)12(14)15/h5-7,12H,8,16H2,1-4H3
InChIKeyNIUPWZLGZRYZDB-UHFFFAOYSA-N
XLogP2.93
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-(difluoromethyl)-4-[2-(dimethylamino)-2-methylpropoxy]aniline 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 3-(difluoromethyl)-4-[2-(dimethylamino)-2-methylpropoxy]aniline?
The IUPAC name of 3-(difluoromethyl)-4-[2-(dimethylamino)-2-methylpropoxy]aniline (CID 79679193) is 3-(difluoromethyl)-4-[2-(dimethylamino)-2-methylpropoxy]aniline.
What is the SMILES notation for 3-(difluoromethyl)-4-[2-(dimethylamino)-2-methylpropoxy]aniline?
The canonical SMILES for 3-(difluoromethyl)-4-[2-(dimethylamino)-2-methylpropoxy]aniline is CN(C)C(C)(C)COc1ccc(N)cc1C(F)F.
What is the InChIKey of 3-(difluoromethyl)-4-[2-(dimethylamino)-2-methylpropoxy]aniline?
The InChIKey is NIUPWZLGZRYZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O/c1-13(2,17(3)4)8-18-11-6-5-9(16)7-10(11)12(14)15/h5-7,12H,8,16H2,1-4H3.
What are the key properties of 3-(difluoromethyl)-4-[2-(dimethylamino)-2-methylpropoxy]aniline?
3-(difluoromethyl)-4-[2-(dimethylamino)-2-methylpropoxy]aniline has a molecular weight of 258.31 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-[2-(dimethylamino)-2-methylpropoxy]aniline is sourced from PubChem (CID 79679193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).