N-(2,2-diethoxyethyl)-3-(trifluoromethoxy)aniline

C13H18F3NO3 — CID 70246305

IUPACN-(2,2-diethoxyethyl)-3-(trifluoromethoxy)aniline
SMILESCCOC(CNc1cccc(OC(F)(F)F)c1)OCC
InChIInChI=1S/C13H18F3NO3/c1-3-18-12(19-4-2)9-17-10-6-5-7-11(8-10)20-13(14,15)16/h5-8,12,17H,3-4,9H2,1-2H3
InChIKeyCEVYVEWLPHWDSB-UHFFFAOYSA-N
MW293.29 g/mol
LogP3.40
Rot. Bonds8

About N-(2,2-diethoxyethyl)-3-(trifluoromethoxy)aniline

N-(2,2-diethoxyethyl)-3-(trifluoromethoxy)aniline (PubChem CID 70246305) has the molecular formula C13H18F3NO3 and a molecular weight of 293.29 g/mol. Its IUPAC name is N-(2,2-diethoxyethyl)-3-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-(2,2-diethoxyethyl)-3-(trifluoromethoxy)aniline
PubChem CID70246305
Molecular FormulaC13H18F3NO3
Molecular Weight293.29 g/mol
Exact Mass293.12
IUPAC NameN-(2,2-diethoxyethyl)-3-(trifluoromethoxy)aniline
SMILESCCOC(CNc1cccc(OC(F)(F)F)c1)OCC
InChIInChI=1S/C13H18F3NO3/c1-3-18-12(19-4-2)9-17-10-6-5-7-11(8-10)20-13(14,15)16/h5-8,12,17H,3-4,9H2,1-2H3
InChIKeyCEVYVEWLPHWDSB-UHFFFAOYSA-N
XLogP3.40
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethoxyethyl)-3-(trifluoromethoxy)aniline?
The IUPAC name of N-(2,2-diethoxyethyl)-3-(trifluoromethoxy)aniline (CID 70246305) is N-(2,2-diethoxyethyl)-3-(trifluoromethoxy)aniline.
What is the SMILES notation for N-(2,2-diethoxyethyl)-3-(trifluoromethoxy)aniline?
The canonical SMILES for N-(2,2-diethoxyethyl)-3-(trifluoromethoxy)aniline is CCOC(CNc1cccc(OC(F)(F)F)c1)OCC.
What is the InChIKey of N-(2,2-diethoxyethyl)-3-(trifluoromethoxy)aniline?
The InChIKey is CEVYVEWLPHWDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3/c1-3-18-12(19-4-2)9-17-10-6-5-7-11(8-10)20-13(14,15)16/h5-8,12,17H,3-4,9H2,1-2H3.
What are the key properties of N-(2,2-diethoxyethyl)-3-(trifluoromethoxy)aniline?
N-(2,2-diethoxyethyl)-3-(trifluoromethoxy)aniline has a molecular weight of 293.29 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethoxyethyl)-3-(trifluoromethoxy)aniline is sourced from PubChem (CID 70246305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).