2-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine

C13H18F3NO — CID 113327213

IUPAC2-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine
SMILESCc1ccc(OCCCC(F)(F)F)c(CCN)c1
InChIInChI=1S/C13H18F3NO/c1-10-3-4-12(11(9-10)5-7-17)18-8-2-6-13(14,15)16/h3-4,9H,2,5-8,17H2,1H3
InChIKeyYPOUDPUBFPRPFX-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.22
Rot. Bonds6

About 2-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine

2-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine (PubChem CID 113327213) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 2-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine.

Molecular Properties

Compound Name2-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine
PubChem CID113327213
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name2-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine
SMILESCc1ccc(OCCCC(F)(F)F)c(CCN)c1
InChIInChI=1S/C13H18F3NO/c1-10-3-4-12(11(9-10)5-7-17)18-8-2-6-13(14,15)16/h3-4,9H,2,5-8,17H2,1H3
InChIKeyYPOUDPUBFPRPFX-UHFFFAOYSA-N
XLogP3.22
TPSA35.25 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-[2-(2-methoxyethoxy)-5-methylphenyl]ethanamine
CID 63326313
N-[[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine
CID 115513238
1-fluoro-4-methyl-2-(4,4,4-trifluorobutoxy)benzene
CID 115518687
2-[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine
CID 107692637
2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine
CID 115517679
3-methyl-4-(4,4,4-trifluorobutoxy)aniline
CID 115517821
potassium trifluoro-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]boranuide
CID 115514502
2-[5-methyl-2-(2-phenylsulfanylethoxy)phenyl]ethanamine
CID 79227935
2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]ethanamine
CID 63326109
2-[5-methyl-2-(2-piperidin-1-ylethoxy)phenyl]ethanamine
CID 63325127
2-[5-methyl-2-(3-methylbut-2-enoxy)phenyl]ethanamine
CID 63325800
4-methyl-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 113326212

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine?
The IUPAC name of 2-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine (CID 113327213) is 2-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine.
What is the SMILES notation for 2-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine?
The canonical SMILES for 2-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine is Cc1ccc(OCCCC(F)(F)F)c(CCN)c1.
What is the InChIKey of 2-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine?
The InChIKey is YPOUDPUBFPRPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-10-3-4-12(11(9-10)5-7-17)18-8-2-6-13(14,15)16/h3-4,9H,2,5-8,17H2,1H3.
What are the key properties of 2-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine?
2-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]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-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine is sourced from PubChem (CID 113327213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).