N'-methyl-N'-(2,2,2-trifluoroethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine

C13H16F6N2 — CID 130272670

IUPACN'-methyl-N'-(2,2,2-trifluoroethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
SMILESCN(CCNCc1ccccc1C(F)(F)F)CC(F)(F)F
InChIInChI=1S/C13H16F6N2/c1-21(9-12(14,15)16)7-6-20-8-10-4-2-3-5-11(10)13(17,18)19/h2-5,20H,6-9H2,1H3
InChIKeyTXDVDFDLTVRPCT-UHFFFAOYSA-N
MW314.27 g/mol
LogP3.29
Rot. Bonds6

About N'-methyl-N'-(2,2,2-trifluoroethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine

N'-methyl-N'-(2,2,2-trifluoroethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine (PubChem CID 130272670) has the molecular formula C13H16F6N2 and a molecular weight of 314.27 g/mol. Its IUPAC name is N'-methyl-N'-(2,2,2-trifluoroethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-methyl-N'-(2,2,2-trifluoroethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
PubChem CID130272670
Molecular FormulaC13H16F6N2
Molecular Weight314.27 g/mol
Exact Mass314.12
IUPAC NameN'-methyl-N'-(2,2,2-trifluoroethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
SMILESCN(CCNCc1ccccc1C(F)(F)F)CC(F)(F)F
InChIInChI=1S/C13H16F6N2/c1-21(9-12(14,15)16)7-6-20-8-10-4-2-3-5-11(10)13(17,18)19/h2-5,20H,6-9H2,1H3
InChIKeyTXDVDFDLTVRPCT-UHFFFAOYSA-N
XLogP3.29
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'-methyl-N'-(2,2,2-trifluoroethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine?
The IUPAC name of N'-methyl-N'-(2,2,2-trifluoroethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine (CID 130272670) is N'-methyl-N'-(2,2,2-trifluoroethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-methyl-N'-(2,2,2-trifluoroethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-methyl-N'-(2,2,2-trifluoroethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine is CN(CCNCc1ccccc1C(F)(F)F)CC(F)(F)F.
What is the InChIKey of N'-methyl-N'-(2,2,2-trifluoroethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine?
The InChIKey is TXDVDFDLTVRPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F6N2/c1-21(9-12(14,15)16)7-6-20-8-10-4-2-3-5-11(10)13(17,18)19/h2-5,20H,6-9H2,1H3.
What are the key properties of N'-methyl-N'-(2,2,2-trifluoroethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine?
N'-methyl-N'-(2,2,2-trifluoroethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine has a molecular weight of 314.27 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-(2,2,2-trifluoroethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 130272670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).