N-ethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine

C12H16F3NO — CID 162582212

IUPACN-ethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine
SMILESCCNCCOc1cc(C)cc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3NO/c1-3-16-4-5-17-11-7-9(2)6-10(8-11)12(13,14)15/h6-8,16H,3-5H2,1-2H3
InChIKeyUXNLETAZFQFBJO-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.00
Rot. Bonds5

About N-ethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine

N-ethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine (PubChem CID 162582212) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is N-ethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine.

Molecular Properties

Compound NameN-ethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine
PubChem CID162582212
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC NameN-ethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine
SMILESCCNCCOc1cc(C)cc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3NO/c1-3-16-4-5-17-11-7-9(2)6-10(8-11)12(13,14)15/h6-8,16H,3-5H2,1-2H3
InChIKeyUXNLETAZFQFBJO-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine?
The IUPAC name of N-ethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine (CID 162582212) is N-ethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine.
What is the SMILES notation for N-ethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine?
The canonical SMILES for N-ethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine is CCNCCOc1cc(C)cc(C(F)(F)F)c1.
What is the InChIKey of N-ethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine?
The InChIKey is UXNLETAZFQFBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-3-16-4-5-17-11-7-9(2)6-10(8-11)12(13,14)15/h6-8,16H,3-5H2,1-2H3.
What are the key properties of N-ethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine?
N-ethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine has a molecular weight of 247.26 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine is sourced from PubChem (CID 162582212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).