4-N-ethyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine

C11H15F3N2S — CID 116616306

IUPAC4-N-ethyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine
SMILESCCN(CCSC(F)(F)F)c1ccc(N)cc1
InChIInChI=1S/C11H15F3N2S/c1-2-16(7-8-17-11(12,13)14)10-5-3-9(15)4-6-10/h3-6H,2,7-8,15H2,1H3
InChIKeyHGFUXHQPEDBVBK-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.35
Rot. Bonds5

About 4-N-ethyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine

4-N-ethyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine (PubChem CID 116616306) has the molecular formula C11H15F3N2S and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-N-ethyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine
PubChem CID116616306
Molecular FormulaC11H15F3N2S
Molecular Weight264.32 g/mol
Exact Mass264.09
IUPAC Name4-N-ethyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine
SMILESCCN(CCSC(F)(F)F)c1ccc(N)cc1
InChIInChI=1S/C11H15F3N2S/c1-2-16(7-8-17-11(12,13)14)10-5-3-9(15)4-6-10/h3-6H,2,7-8,15H2,1H3
InChIKeyHGFUXHQPEDBVBK-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-N-ethyl-3-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,3-diamine
CID 116616304
4-N,4-N-diethylbenzene-1,4-diamine chloride
CID 18327270
2-(4-amino-N-ethylanilino)ethanol;hydrate
CID 68828787
4-N-ethyl-4-N-(2-phenylethyl)benzene-1,4-diamine
CID 63233710
4-N,4-N-dipropylbenzene-1,4-diamine
CID 10219779
4-N,4-N-diethylbenzene-1,4-diamine;2-fluoroacetic acid
CID 88776124
2-(4-amino-N-ethylanilino)ethanol;methanesulfonamide;dihydrochloride
CID 70452511
2-[N-[2-(trifluoromethylsulfanyl)ethyl]anilino]acetic acid
CID 116616747
N-[3-(4-aminophenyl)butyl]-N-ethyl-4-methylaniline
CID 104501623
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
3-[N-ethyl-4-(trifluoromethyl)anilino]propan-1-ol
CID 113468933
4-N-(2,2-difluoro-2-phenylethyl)-4-N-propylbenzene-1,4-diamine
CID 116789710

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine?
The IUPAC name of 4-N-ethyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine (CID 116616306) is 4-N-ethyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-ethyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine?
The canonical SMILES for 4-N-ethyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine is CCN(CCSC(F)(F)F)c1ccc(N)cc1.
What is the InChIKey of 4-N-ethyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine?
The InChIKey is HGFUXHQPEDBVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2S/c1-2-16(7-8-17-11(12,13)14)10-5-3-9(15)4-6-10/h3-6H,2,7-8,15H2,1H3.
What are the key properties of 4-N-ethyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine?
4-N-ethyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-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 4-N-ethyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine is sourced from PubChem (CID 116616306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).