N-ethyl-2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trifluorophenyl)ethanamine

C12H13F6NO — CID 103215253

IUPACN-ethyl-2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trifluorophenyl)ethanamine
SMILESCCNC(COCC(F)(F)F)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H13F6NO/c1-2-19-9(5-20-6-12(16,17)18)7-3-4-8(13)11(15)10(7)14/h3-4,9,19H,2,5-6H2,1H3
InChIKeyFZRUTNNULVOPRJ-UHFFFAOYSA-N
MW301.23 g/mol
LogP3.33
Rot. Bonds6

About N-ethyl-2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trifluorophenyl)ethanamine

N-ethyl-2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trifluorophenyl)ethanamine (PubChem CID 103215253) has the molecular formula C12H13F6NO and a molecular weight of 301.23 g/mol. Its IUPAC name is N-ethyl-2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trifluorophenyl)ethanamine.

Molecular Properties

Compound NameN-ethyl-2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trifluorophenyl)ethanamine
PubChem CID103215253
Molecular FormulaC12H13F6NO
Molecular Weight301.23 g/mol
Exact Mass301.09
IUPAC NameN-ethyl-2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trifluorophenyl)ethanamine
SMILESCCNC(COCC(F)(F)F)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H13F6NO/c1-2-19-9(5-20-6-12(16,17)18)7-3-4-8(13)11(15)10(7)14/h3-4,9,19H,2,5-6H2,1H3
InChIKeyFZRUTNNULVOPRJ-UHFFFAOYSA-N
XLogP3.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-difluoroethoxy)-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 103149624
1-(2-bromo-4-methoxyphenyl)-N-ethyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207435
1-(2,5-dibromophenyl)-N-ethyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207295
3-cyclopropyl-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 104994836
N-ethyl-3,4,4-trimethyl-1-(2,3,4-trifluorophenyl)pentan-1-amine
CID 115855108
2-(2,2-dimethylpropoxy)-N-ethyl-1-(2-fluorophenyl)ethanamine
CID 166717657
N-ethyl-1-(5-ethylthiophen-2-yl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207286
N-[1-(2-fluoro-3-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 103216049
2-(4-chlorophenyl)-N-ethyl-1-(2,3,4-trifluorophenyl)ethanamine
CID 62964463
1-(2-cyclobutylphenyl)-N-ethyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103216454
N-ethyl-2-(2-methylpropylsulfanyl)-1-(2,3,4-trifluorophenyl)ethanamine
CID 65134970
1-(2,6-difluorophenyl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103215329

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trifluorophenyl)ethanamine?
The IUPAC name of N-ethyl-2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trifluorophenyl)ethanamine (CID 103215253) is N-ethyl-2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trifluorophenyl)ethanamine.
What is the SMILES notation for N-ethyl-2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trifluorophenyl)ethanamine?
The canonical SMILES for N-ethyl-2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trifluorophenyl)ethanamine is CCNC(COCC(F)(F)F)c1ccc(F)c(F)c1F.
What is the InChIKey of N-ethyl-2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trifluorophenyl)ethanamine?
The InChIKey is FZRUTNNULVOPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6NO/c1-2-19-9(5-20-6-12(16,17)18)7-3-4-8(13)11(15)10(7)14/h3-4,9,19H,2,5-6H2,1H3.
What are the key properties of N-ethyl-2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trifluorophenyl)ethanamine?
N-ethyl-2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trifluorophenyl)ethanamine has a molecular weight of 301.23 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trifluorophenyl)ethanamine is sourced from PubChem (CID 103215253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).