3-N-ethyl-3-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,3-diamine

C11H15F3N2S — CID 116616304

IUPAC3-N-ethyl-3-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,3-diamine
SMILESCCN(CCSC(F)(F)F)c1cccc(N)c1
InChIInChI=1S/C11H15F3N2S/c1-2-16(6-7-17-11(12,13)14)10-5-3-4-9(15)8-10/h3-5,8H,2,6-7,15H2,1H3
InChIKeyQIBAVWOEXVKZQF-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.35
Rot. Bonds5

About 3-N-ethyl-3-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,3-diamine

3-N-ethyl-3-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,3-diamine (PubChem CID 116616304) has the molecular formula C11H15F3N2S and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-N-ethyl-3-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-ethyl-3-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,3-diamine
PubChem CID116616304
Molecular FormulaC11H15F3N2S
Molecular Weight264.32 g/mol
Exact Mass264.09
IUPAC Name3-N-ethyl-3-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,3-diamine
SMILESCCN(CCSC(F)(F)F)c1cccc(N)c1
InChIInChI=1S/C11H15F3N2S/c1-2-16(6-7-17-11(12,13)14)10-5-3-4-9(15)8-10/h3-5,8H,2,6-7,15H2,1H3
InChIKeyQIBAVWOEXVKZQF-UHFFFAOYSA-N
XLogP3.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-N-ethyl-3-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,3-diamine 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

4-N-ethyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine
CID 116616306
3-N-ethyl-3-N-propylbenzene-1,3-diamine
CID 43268426
3-N-ethyl-3-N-(2-methoxyethyl)benzene-1,3-diamine
CID 61444424
3-N-ethyl-3-N-(3-methylbutyl)benzene-1,3-diamine
CID 63230057
3-(3-amino-N-ethylanilino)propan-1-ol
CID 63229758
3-N-(2-tert-butylsulfonylethyl)-3-N-ethylbenzene-1,3-diamine
CID 106725980
3-N-ethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine
CID 107912737
3-N-ethyl-3-N-(2-methylbutyl)benzene-1,3-diamine
CID 63229637
2-[(3-aminophenyl)methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]acetamide
CID 116616285
3-N-ethyl-3-N-[3-(2-methoxyethoxy)propyl]benzene-1,3-diamine
CID 103410198
3-N-ethyl-3-N-(quinolin-2-ylmethyl)benzene-1,3-diamine
CID 63229723
3-N-ethyl-3-N-[(2-fluorophenyl)methyl]benzene-1,3-diamine
CID 39348291

Frequently Asked Questions

What is the IUPAC name of 3-N-ethyl-3-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,3-diamine?
The IUPAC name of 3-N-ethyl-3-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,3-diamine (CID 116616304) is 3-N-ethyl-3-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-ethyl-3-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,3-diamine?
The canonical SMILES for 3-N-ethyl-3-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,3-diamine is CCN(CCSC(F)(F)F)c1cccc(N)c1.
What is the InChIKey of 3-N-ethyl-3-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,3-diamine?
The InChIKey is QIBAVWOEXVKZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2S/c1-2-16(6-7-17-11(12,13)14)10-5-3-4-9(15)8-10/h3-5,8H,2,6-7,15H2,1H3.
What are the key properties of 3-N-ethyl-3-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,3-diamine?
3-N-ethyl-3-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,3-diamine has a molecular weight of 264.32 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-ethyl-3-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,3-diamine is sourced from PubChem (CID 116616304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).