N-[2-(ethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]formamide;ethylbenzene

C21H27F3N2O — CID 145164199

IUPACN-[2-(ethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]formamide;ethylbenzene
SMILESCCNCCN(C=O)Cc1cccc(C(F)(F)F)c1.CCc1ccccc1
InChIInChI=1S/C13H17F3N2O.C8H10/c1-2-17-6-7-18(10-19)9-11-4-3-5-12(8-11)13(14,15)16;1-2-8-6-4-3-5-7-8/h3-5,8,10,17H,2,6-7,9H2,1H3;3-7H,2H2,1H3
InChIKeyUOGGIZMEVNZUFG-UHFFFAOYSA-N
MW380.45 g/mol
LogP4.52
Rot. Bonds8

About N-[2-(ethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]formamide;ethylbenzene

N-[2-(ethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]formamide;ethylbenzene (PubChem CID 145164199) has the molecular formula C21H27F3N2O and a molecular weight of 380.45 g/mol. Its IUPAC name is N-[2-(ethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]formamide;ethylbenzene.

Molecular Properties

Compound NameN-[2-(ethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]formamide;ethylbenzene
PubChem CID145164199
Molecular FormulaC21H27F3N2O
Molecular Weight380.45 g/mol
Exact Mass380.21
IUPAC NameN-[2-(ethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]formamide;ethylbenzene
SMILESCCNCCN(C=O)Cc1cccc(C(F)(F)F)c1.CCc1ccccc1
InChIInChI=1S/C13H17F3N2O.C8H10/c1-2-17-6-7-18(10-19)9-11-4-3-5-12(8-11)13(14,15)16;1-2-8-6-4-3-5-7-8/h3-5,8,10,17H,2,6-7,9H2,1H3;3-7H,2H2,1H3
InChIKeyUOGGIZMEVNZUFG-UHFFFAOYSA-N
XLogP4.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(ethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]formamide;ethylbenzene?
The IUPAC name of N-[2-(ethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]formamide;ethylbenzene (CID 145164199) is N-[2-(ethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]formamide;ethylbenzene.
What is the SMILES notation for N-[2-(ethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]formamide;ethylbenzene?
The canonical SMILES for N-[2-(ethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]formamide;ethylbenzene is CCNCCN(C=O)Cc1cccc(C(F)(F)F)c1.CCc1ccccc1.
What is the InChIKey of N-[2-(ethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]formamide;ethylbenzene?
The InChIKey is UOGGIZMEVNZUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O.C8H10/c1-2-17-6-7-18(10-19)9-11-4-3-5-12(8-11)13(14,15)16;1-2-8-6-4-3-5-7-8/h3-5,8,10,17H,2,6-7,9H2,1H3;3-7H,2H2,1H3.
What are the key properties of N-[2-(ethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]formamide;ethylbenzene?
N-[2-(ethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]formamide;ethylbenzene has a molecular weight of 380.45 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]formamide;ethylbenzene is sourced from PubChem (CID 145164199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).