N,N'-diethyl-N'-[2-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine

C13H19F3N2O2S — CID 62587308

IUPACN,N'-diethyl-N'-[2-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine
SMILESCCNCCN(CC)c1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H19F3N2O2S/c1-3-17-9-10-18(4-2)11-7-5-6-8-12(11)21(19,20)13(14,15)16/h5-8,17H,3-4,9-10H2,1-2H3
InChIKeyLWVJGOVTQJJMQU-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.42
Rot. Bonds7

About N,N'-diethyl-N'-[2-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine

N,N'-diethyl-N'-[2-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine (PubChem CID 62587308) has the molecular formula C13H19F3N2O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is N,N'-diethyl-N'-[2-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-diethyl-N'-[2-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine
PubChem CID62587308
Molecular FormulaC13H19F3N2O2S
Molecular Weight324.37 g/mol
Exact Mass324.11
IUPAC NameN,N'-diethyl-N'-[2-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine
SMILESCCNCCN(CC)c1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H19F3N2O2S/c1-3-17-9-10-18(4-2)11-7-5-6-8-12(11)21(19,20)13(14,15)16/h5-8,17H,3-4,9-10H2,1-2H3
InChIKeyLWVJGOVTQJJMQU-UHFFFAOYSA-N
XLogP2.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-ethyl-N'-[2-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine
CID 63765318
2-[N-benzyl-2-(trifluoromethylsulfonyl)anilino]ethanol
CID 113222214
4-[N-methyl-2-(trifluoromethylsulfonyl)anilino]butan-2-ol
CID 115658301
N-ethyl-N'-methyl-N'-[4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine
CID 62586005
2-N-methyl-2-N-[2-(trifluoromethylsulfonyl)phenyl]propane-1,2-diamine
CID 104556660
N'-ethyl-N'-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine
CID 114900525
methyl 3-(N-ethyl-2-ethylsulfonylanilino)propanoate
CID 62004581
3-N-methyl-3-N-[2-(trifluoromethylsulfonyl)phenyl]butane-1,3-diamine
CID 63225381
1-(N-ethyl-2-methylsulfonylanilino)-2-methylpropan-2-ol
CID 79390069
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N-methylbenzenesulfonamide
CID 79389694
N'-ethyl-N'-(2-methylphenyl)-N-propylethane-1,2-diamine
CID 61386867
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzenesulfonamide
CID 79389604

Frequently Asked Questions

What is the IUPAC name of N,N'-diethyl-N'-[2-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine?
The IUPAC name of N,N'-diethyl-N'-[2-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine (CID 62587308) is N,N'-diethyl-N'-[2-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N,N'-diethyl-N'-[2-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine?
The canonical SMILES for N,N'-diethyl-N'-[2-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine is CCNCCN(CC)c1ccccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of N,N'-diethyl-N'-[2-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine?
The InChIKey is LWVJGOVTQJJMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O2S/c1-3-17-9-10-18(4-2)11-7-5-6-8-12(11)21(19,20)13(14,15)16/h5-8,17H,3-4,9-10H2,1-2H3.
What are the key properties of N,N'-diethyl-N'-[2-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine?
N,N'-diethyl-N'-[2-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine has a molecular weight of 324.37 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diethyl-N'-[2-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 62587308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).