4-[3-(dimethylamino)propyl]-3-(trifluoromethyl)aniline

C12H17F3N2 — CID 23155257

IUPAC4-[3-(dimethylamino)propyl]-3-(trifluoromethyl)aniline
SMILESCN(C)CCCc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C12H17F3N2/c1-17(2)7-3-4-9-5-6-10(16)8-11(9)12(13,14)15/h5-6,8H,3-4,7,16H2,1-2H3
InChIKeyOVXBZLFTKOLLNX-UHFFFAOYSA-N
MW246.28 g/mol
LogP2.78
Rot. Bonds4

About 4-[3-(dimethylamino)propyl]-3-(trifluoromethyl)aniline

4-[3-(dimethylamino)propyl]-3-(trifluoromethyl)aniline (PubChem CID 23155257) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[3-(dimethylamino)propyl]-3-(trifluoromethyl)aniline
PubChem CID23155257
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name4-[3-(dimethylamino)propyl]-3-(trifluoromethyl)aniline
SMILESCN(C)CCCc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C12H17F3N2/c1-17(2)7-3-4-9-5-6-10(16)8-11(9)12(13,14)15/h5-6,8H,3-4,7,16H2,1-2H3
InChIKeyOVXBZLFTKOLLNX-UHFFFAOYSA-N
XLogP2.78
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[3-(dimethylamino)propyl]-3-(trifluoromethyl)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 4-[3-(dimethylamino)propyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[3-(dimethylamino)propyl]-3-(trifluoromethyl)aniline (CID 23155257) is 4-[3-(dimethylamino)propyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[3-(dimethylamino)propyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[3-(dimethylamino)propyl]-3-(trifluoromethyl)aniline is CN(C)CCCc1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 4-[3-(dimethylamino)propyl]-3-(trifluoromethyl)aniline?
The InChIKey is OVXBZLFTKOLLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2/c1-17(2)7-3-4-9-5-6-10(16)8-11(9)12(13,14)15/h5-6,8H,3-4,7,16H2,1-2H3.
What are the key properties of 4-[3-(dimethylamino)propyl]-3-(trifluoromethyl)aniline?
4-[3-(dimethylamino)propyl]-3-(trifluoromethyl)aniline has a molecular weight of 246.28 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 23155257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).