N-[[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine

C12H16F3NO — CID 63323168

IUPACN-[[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine
SMILESCCNCc1cc(C)ccc1OCC(F)(F)F
InChIInChI=1S/C12H16F3NO/c1-3-16-7-10-6-9(2)4-5-11(10)17-8-12(13,14)15/h4-6,16H,3,7-8H2,1-2H3
InChIKeyXBJYHUFVPFIITL-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.05
Rot. Bonds5

About N-[[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine

N-[[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine (PubChem CID 63323168) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is N-[[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine
PubChem CID63323168
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC NameN-[[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine
SMILESCCNCc1cc(C)ccc1OCC(F)(F)F
InChIInChI=1S/C12H16F3NO/c1-3-16-7-10-6-9(2)4-5-11(10)17-8-12(13,14)15/h4-6,16H,3,7-8H2,1-2H3
InChIKeyXBJYHUFVPFIITL-UHFFFAOYSA-N
XLogP3.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-1-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methanamine
CID 63323237
N-[[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine
CID 115513238
N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine
CID 43277259
4-[2-(ethylaminomethyl)-4-methylphenoxy]-2-methylbutan-2-ol
CID 79360568
2-[2-(ethylaminomethyl)-4-methylphenoxy]acetonitrile
CID 63323548
5-[2-(ethylaminomethyl)-4-methylphenoxy]pentan-1-ol
CID 55204167
N-[[2-(2-butoxyethoxy)-5-methylphenyl]methyl]ethanamine
CID 63323068
2-[2-(ethylaminomethyl)-4-methylphenoxy]-N-methyl-N-propan-2-ylacetamide
CID 63323513
1-[2-[(tert-butylamino)methyl]-4-methylphenoxy]-2-methylbutan-2-ol
CID 114492105
N-[[2-[(4-chloro-3-fluorophenyl)methoxy]-5-methylphenyl]methyl]ethanamine
CID 107879464
6-[2-(ethylaminomethyl)-4-methylphenoxy]-2,2-dimethylhexanenitrile
CID 106708824
N-[[5-methyl-2-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-2-amine
CID 106704675

Frequently Asked Questions

What is the IUPAC name of N-[[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine (CID 63323168) is N-[[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine is CCNCc1cc(C)ccc1OCC(F)(F)F.
What is the InChIKey of N-[[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine?
The InChIKey is XBJYHUFVPFIITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-3-16-7-10-6-9(2)4-5-11(10)17-8-12(13,14)15/h4-6,16H,3,7-8H2,1-2H3.
What are the key properties of N-[[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine?
N-[[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine has a molecular weight of 247.26 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 63323168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).