2-[3,5-dimethyl-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine

C13H18F3NO2 — CID 106705596

IUPAC2-[3,5-dimethyl-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine
SMILESCc1cc(CCN)cc(C)c1OCOCC(F)(F)F
InChIInChI=1S/C13H18F3NO2/c1-9-5-11(3-4-17)6-10(2)12(9)19-8-18-7-13(14,15)16/h5-6H,3-4,7-8,17H2,1-2H3
InChIKeyXPGRWTACSQVZBB-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.72
Rot. Bonds6

About 2-[3,5-dimethyl-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine

2-[3,5-dimethyl-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine (PubChem CID 106705596) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine
PubChem CID106705596
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name2-[3,5-dimethyl-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine
SMILESCc1cc(CCN)cc(C)c1OCOCC(F)(F)F
InChIInChI=1S/C13H18F3NO2/c1-9-5-11(3-4-17)6-10(2)12(9)19-8-18-7-13(14,15)16/h5-6H,3-4,7-8,17H2,1-2H3
InChIKeyXPGRWTACSQVZBB-UHFFFAOYSA-N
XLogP2.72
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-fluoropropoxy)-3,5-dimethylphenyl]ethanamine
CID 81113900
2-[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine
CID 116617103
2-[3-fluoro-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine
CID 107692532
5-(bromomethyl)-1,3-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 61490739
5-(bromomethyl)-1,3-dimethyl-2-(2,2,2-trifluoroethoxy)benzene
CID 43141520
3-[4-(2-aminoethyl)-2,6-dimethylphenoxy]-N,N-dimethylpropan-1-amine
CID 114526284
2-[4-[(4-ethylphenyl)methoxy]-3,5-dimethylphenyl]ethanamine
CID 63421326
2-[4-[(4-fluoro-2-methylphenyl)methoxy]-3,5-dimethylphenyl]ethanamine
CID 114348464
2-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylphenyl]ethanamine
CID 22018512
2-[4-[(4-iodophenyl)methoxy]-3,5-dimethylphenyl]ethanamine
CID 65477113
2-[3,5-dimethyl-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]ethanamine
CID 82876258
1-[3,5-dibromo-4-(2,2,2-trifluoroethoxymethoxy)phenyl]-N-methylmethanamine
CID 107741653

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine?
The IUPAC name of 2-[3,5-dimethyl-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine (CID 106705596) is 2-[3,5-dimethyl-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine.
What is the SMILES notation for 2-[3,5-dimethyl-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine?
The canonical SMILES for 2-[3,5-dimethyl-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine is Cc1cc(CCN)cc(C)c1OCOCC(F)(F)F.
What is the InChIKey of 2-[3,5-dimethyl-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine?
The InChIKey is XPGRWTACSQVZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-9-5-11(3-4-17)6-10(2)12(9)19-8-18-7-13(14,15)16/h5-6H,3-4,7-8,17H2,1-2H3.
What are the key properties of 2-[3,5-dimethyl-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine?
2-[3,5-dimethyl-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine has a molecular weight of 277.29 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine is sourced from PubChem (CID 106705596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).