2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]aniline

C11H15F3N2O — CID 66417301

IUPAC2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]aniline
SMILESNc1ccccc1CNCCOCC(F)(F)F
InChIInChI=1S/C11H15F3N2O/c12-11(13,14)8-17-6-5-16-7-9-3-1-2-4-10(9)15/h1-4,16H,5-8,15H2
InChIKeyWCMYSFBAJVMEGP-UHFFFAOYSA-N
MW248.25 g/mol
LogP1.94
Rot. Bonds6

About 2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]aniline

2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]aniline (PubChem CID 66417301) has the molecular formula C11H15F3N2O and a molecular weight of 248.25 g/mol. Its IUPAC name is 2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]aniline.

Molecular Properties

Compound Name2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]aniline
PubChem CID66417301
Molecular FormulaC11H15F3N2O
Molecular Weight248.25 g/mol
Exact Mass248.11
IUPAC Name2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]aniline
SMILESNc1ccccc1CNCCOCC(F)(F)F
InChIInChI=1S/C11H15F3N2O/c12-11(13,14)8-17-6-5-16-7-9-3-1-2-4-10(9)15/h1-4,16H,5-8,15H2
InChIKeyWCMYSFBAJVMEGP-UHFFFAOYSA-N
XLogP1.94
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 55031855
N-[[2-(difluoromethoxy)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 60732644
2-[(5,5,5-trifluoropentylamino)methyl]aniline
CID 113327123
N-[(2-prop-2-ynoxyphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 60733192
2-[(3-butoxypropylamino)methyl]aniline
CID 83958629
N-(isoquinolin-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 115748229
N-[(2,4-dichlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 55032016
2-phenyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 60733353
[4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]phenyl]methanol
CID 113365792
N-[(4-chloro-2-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 104853896
2-[[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]methyl]aniline
CID 61490610
N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 66416266

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]aniline?
The IUPAC name of 2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]aniline (CID 66417301) is 2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]aniline.
What is the SMILES notation for 2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]aniline?
The canonical SMILES for 2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]aniline is Nc1ccccc1CNCCOCC(F)(F)F.
What is the InChIKey of 2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]aniline?
The InChIKey is WCMYSFBAJVMEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O/c12-11(13,14)8-17-6-5-16-7-9-3-1-2-4-10(9)15/h1-4,16H,5-8,15H2.
What are the key properties of 2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]aniline?
2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]aniline has a molecular weight of 248.25 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]aniline is sourced from PubChem (CID 66417301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).