N'-ethyl-N'-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine

C13H19F3N2S — CID 55090515

IUPACN'-ethyl-N'-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine
SMILESCCN(C)CCNCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H19F3N2S/c1-3-18(2)9-8-17-10-11-4-6-12(7-5-11)19-13(14,15)16/h4-7,17H,3,8-10H2,1-2H3
InChIKeyMRPMNVMSPRPKJB-UHFFFAOYSA-N
MW292.37 g/mol
LogP3.34
Rot. Bonds7

About N'-ethyl-N'-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine

N'-ethyl-N'-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine (PubChem CID 55090515) has the molecular formula C13H19F3N2S and a molecular weight of 292.37 g/mol. Its IUPAC name is N'-ethyl-N'-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-ethyl-N'-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine
PubChem CID55090515
Molecular FormulaC13H19F3N2S
Molecular Weight292.37 g/mol
Exact Mass292.12
IUPAC NameN'-ethyl-N'-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine
SMILESCCN(C)CCNCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H19F3N2S/c1-3-18(2)9-8-17-10-11-4-6-12(7-5-11)19-13(14,15)16/h4-7,17H,3,8-10H2,1-2H3
InChIKeyMRPMNVMSPRPKJB-UHFFFAOYSA-N
XLogP3.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-ethyl-N'-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-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

2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 60699399
2-ethoxy-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 43590781
3-fluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 113263640
1-(4-methylphenyl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine
CID 29273379
1,1-dimethyl-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]hydrazine
CID 83006252
5-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]hexan-1-amine
CID 115324925
2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 29298157
2,2-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]butanoic acid
CID 122126838
2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propan-2-ol
CID 63933936
3-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pentan-3-amine
CID 106327870
2,2-difluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 115405900
2-(3-methylbutoxy)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 63476546

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N'-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine?
The IUPAC name of N'-ethyl-N'-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine (CID 55090515) is N'-ethyl-N'-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-ethyl-N'-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-ethyl-N'-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine is CCN(C)CCNCc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of N'-ethyl-N'-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine?
The InChIKey is MRPMNVMSPRPKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2S/c1-3-18(2)9-8-17-10-11-4-6-12(7-5-11)19-13(14,15)16/h4-7,17H,3,8-10H2,1-2H3.
What are the key properties of N'-ethyl-N'-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine?
N'-ethyl-N'-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine has a molecular weight of 292.37 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N'-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 55090515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).