2-(2,2-difluoroethoxy)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine

C12H14F5NO2 — CID 103081182

IUPAC2-(2,2-difluoroethoxy)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
SMILESFC(F)COCCNCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H14F5NO2/c13-11(14)8-19-5-4-18-7-9-2-1-3-10(6-9)20-12(15,16)17/h1-3,6,11,18H,4-5,7-8H2
InChIKeyFPQGKDJBDKNTNJ-UHFFFAOYSA-N
MW299.24 g/mol
LogP2.96
Rot. Bonds8

About 2-(2,2-difluoroethoxy)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine

2-(2,2-difluoroethoxy)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine (PubChem CID 103081182) has the molecular formula C12H14F5NO2 and a molecular weight of 299.24 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxy)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-(2,2-difluoroethoxy)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
PubChem CID103081182
Molecular FormulaC12H14F5NO2
Molecular Weight299.24 g/mol
Exact Mass299.09
IUPAC Name2-(2,2-difluoroethoxy)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
SMILESFC(F)COCCNCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H14F5NO2/c13-11(14)8-19-5-4-18-7-9-2-1-3-10(6-9)20-12(15,16)17/h1-3,6,11,18H,4-5,7-8H2
InChIKeyFPQGKDJBDKNTNJ-UHFFFAOYSA-N
XLogP2.96
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 103643861
2-[2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]acetamide
CID 106236424
[[3-(trifluoromethoxy)phenyl]methylamino]methanethiol
CID 59517995
2-(2,2-difluoroethoxy)-N-[[3-(methoxymethyl)phenyl]methyl]ethanamine
CID 103081000
N-[[3-(trifluoromethoxy)phenyl]methyl]butan-1-amine
CID 83304199
N',N'-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine
CID 83325765
5-[[3-(trifluoromethoxy)phenyl]methylamino]pentan-1-ol
CID 107302851
5-[[3-(trifluoromethoxy)phenyl]methylamino]pentan-2-ol
CID 107267934
2-[[3-(trifluoromethoxy)phenyl]methylamino]ethanesulfonamide
CID 107104428
2-cyclobutyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 107104561
(3S)-4-phenyl-1-N-[[3-(trifluoromethoxy)phenyl]methyl]butane-1,3-diamine
CID 91391808
(2R)-1-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-ol
CID 86814419

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethoxy)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine?
The IUPAC name of 2-(2,2-difluoroethoxy)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine (CID 103081182) is 2-(2,2-difluoroethoxy)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-(2,2-difluoroethoxy)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine?
The canonical SMILES for 2-(2,2-difluoroethoxy)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine is FC(F)COCCNCc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-(2,2-difluoroethoxy)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine?
The InChIKey is FPQGKDJBDKNTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F5NO2/c13-11(14)8-19-5-4-18-7-9-2-1-3-10(6-9)20-12(15,16)17/h1-3,6,11,18H,4-5,7-8H2.
What are the key properties of 2-(2,2-difluoroethoxy)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine?
2-(2,2-difluoroethoxy)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine has a molecular weight of 299.24 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethoxy)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 103081182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).