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

C12H17F3N2O2S — CID 62586005

IUPACN-ethyl-N'-methyl-N'-[4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine
SMILESCCNCCN(C)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H17F3N2O2S/c1-3-16-8-9-17(2)10-4-6-11(7-5-10)20(18,19)12(13,14)15/h4-7,16H,3,8-9H2,1-2H3
InChIKeyNFZWWYYJXKZPHV-UHFFFAOYSA-N
MW310.34 g/mol
LogP2.03
Rot. Bonds6

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

N-ethyl-N'-methyl-N'-[4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine (PubChem CID 62586005) has the molecular formula C12H17F3N2O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is N-ethyl-N'-methyl-N'-[4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-ethyl-N'-methyl-N'-[4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine
PubChem CID62586005
Molecular FormulaC12H17F3N2O2S
Molecular Weight310.34 g/mol
Exact Mass310.10
IUPAC NameN-ethyl-N'-methyl-N'-[4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine
SMILESCCNCCN(C)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H17F3N2O2S/c1-3-16-8-9-17(2)10-4-6-11(7-5-10)20(18,19)12(13,14)15/h4-7,16H,3,8-9H2,1-2H3
InChIKeyNFZWWYYJXKZPHV-UHFFFAOYSA-N
XLogP2.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.03
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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-methyl-N'-[4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine?
The IUPAC name of N-ethyl-N'-methyl-N'-[4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine (CID 62586005) is N-ethyl-N'-methyl-N'-[4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N-ethyl-N'-methyl-N'-[4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine?
The canonical SMILES for N-ethyl-N'-methyl-N'-[4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine is CCNCCN(C)c1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of N-ethyl-N'-methyl-N'-[4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine?
The InChIKey is NFZWWYYJXKZPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2S/c1-3-16-8-9-17(2)10-4-6-11(7-5-10)20(18,19)12(13,14)15/h4-7,16H,3,8-9H2,1-2H3.
What are the key properties of N-ethyl-N'-methyl-N'-[4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine?
N-ethyl-N'-methyl-N'-[4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine has a molecular weight of 310.34 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-methyl-N'-[4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 62586005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).