2,2,2-trifluoro-N-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]ethanamine

C13H18F3NO — CID 115258054

IUPAC2,2,2-trifluoro-N-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]ethanamine
SMILESCOc1cc(C)cc(C)c1CCNCC(F)(F)F
InChIInChI=1S/C13H18F3NO/c1-9-6-10(2)11(12(7-9)18-3)4-5-17-8-13(14,15)16/h6-7,17H,4-5,8H2,1-3H3
InChIKeyCAAOWSYFTZXIFK-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.01
Rot. Bonds5

About 2,2,2-trifluoro-N-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]ethanamine

2,2,2-trifluoro-N-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]ethanamine (PubChem CID 115258054) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]ethanamine
PubChem CID115258054
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name2,2,2-trifluoro-N-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]ethanamine
SMILESCOc1cc(C)cc(C)c1CCNCC(F)(F)F
InChIInChI=1S/C13H18F3NO/c1-9-6-10(2)11(12(7-9)18-3)4-5-17-8-13(14,15)16/h6-7,17H,4-5,8H2,1-3H3
InChIKeyCAAOWSYFTZXIFK-UHFFFAOYSA-N
XLogP3.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]ethanethiol
CID 115224262
4-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]butanoic acid
CID 115218737
N'-cyclopropyl-N-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]ethane-1,2-diamine
CID 115207098
2-(2-methoxy-4,6-dimethylphenyl)ethylcarbamic acid
CID 115171165
5-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]pentan-2-one
CID 115236702
1-[[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242514
3-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]-3-methylbutan-1-ol
CID 115134261
3-(2-methoxy-4,6-dimethylphenyl)-N-propan-2-ylpropan-1-amine
CID 98783993
methyl 2-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]-2-oxoacetate
CID 115142563
2-methyl-1-[2-(2,4,6-trimethylphenyl)ethylamino]propan-2-ol
CID 96661132
2-methyl-1-N-[2-(2,4,6-trimethylphenyl)ethyl]propane-1,2-diamine
CID 115136129
N'-[(2-methoxy-4,6-dimethylphenyl)methyl]-N-methylethane-1,2-diamine
CID 115195883

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]ethanamine (CID 115258054) is 2,2,2-trifluoro-N-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]ethanamine is COc1cc(C)cc(C)c1CCNCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]ethanamine?
The InChIKey is CAAOWSYFTZXIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-9-6-10(2)11(12(7-9)18-3)4-5-17-8-13(14,15)16/h6-7,17H,4-5,8H2,1-3H3.
What are the key properties of 2,2,2-trifluoro-N-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]ethanamine?
2,2,2-trifluoro-N-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]ethanamine has a molecular weight of 261.29 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]ethanamine is sourced from PubChem (CID 115258054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).