2-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine

C13H18F3NO — CID 60702149

IUPAC2-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCC(C)OCCNCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO/c1-10(2)18-8-7-17-9-11-3-5-12(6-4-11)13(14,15)16/h3-6,10,17H,7-9H2,1-2H3
InChIKeyLJJGTODJPXYTLC-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.22
Rot. Bonds6

About 2-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine

2-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine (PubChem CID 60702149) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 2-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
PubChem CID60702149
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name2-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCC(C)OCCNCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO/c1-10(2)18-8-7-17-9-11-3-5-12(6-4-11)13(14,15)16/h3-6,10,17H,7-9H2,1-2H3
InChIKeyLJJGTODJPXYTLC-UHFFFAOYSA-N
XLogP3.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.22
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-propan-2-yloxy-N-[(4-trimethylsilylphenyl)methyl]ethanamine
CID 103438060
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxyethanamine
CID 104588155
azane;N-benzyl-2-propan-2-yloxyethanamine
CID 68981527
1-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 594666
N-[(4-ethoxyphenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588362
5-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]hexan-1-amine
CID 115325146
2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 115572429
4-propan-2-yloxy-N-[(4-trimethylsilylphenyl)methyl]butan-1-amine
CID 106009810
2,2-diethoxy-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 71521606
3-propan-2-yloxy-N-(pyridin-4-ylmethyl)propan-1-amine;hydrochloride
CID 17206477
N-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588223
N-(3-propan-2-yloxypropyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 47015106

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
The IUPAC name of 2-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine (CID 60702149) is 2-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
The canonical SMILES for 2-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine is CC(C)OCCNCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
The InChIKey is LJJGTODJPXYTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-10(2)18-8-7-17-9-11-3-5-12(6-4-11)13(14,15)16/h3-6,10,17H,7-9H2,1-2H3.
What are the key properties of 2-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
2-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine has a molecular weight of 261.29 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 60702149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).