N-[2-(3,5-dimethylphenoxy)ethyl]-2,2,2-trifluoroethanamine

C12H16F3NO — CID 55024419

IUPACN-[2-(3,5-dimethylphenoxy)ethyl]-2,2,2-trifluoroethanamine
SMILESCc1cc(C)cc(OCCNCC(F)(F)F)c1
InChIInChI=1S/C12H16F3NO/c1-9-5-10(2)7-11(6-9)17-4-3-16-8-12(13,14)15/h5-7,16H,3-4,8H2,1-2H3
InChIKeyUGQWJQLFWVUHLS-UHFFFAOYSA-N
MW247.26 g/mol
LogP2.83
Rot. Bonds5

About N-[2-(3,5-dimethylphenoxy)ethyl]-2,2,2-trifluoroethanamine

N-[2-(3,5-dimethylphenoxy)ethyl]-2,2,2-trifluoroethanamine (PubChem CID 55024419) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is N-[2-(3,5-dimethylphenoxy)ethyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[2-(3,5-dimethylphenoxy)ethyl]-2,2,2-trifluoroethanamine
PubChem CID55024419
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC NameN-[2-(3,5-dimethylphenoxy)ethyl]-2,2,2-trifluoroethanamine
SMILESCc1cc(C)cc(OCCNCC(F)(F)F)c1
InChIInChI=1S/C12H16F3NO/c1-9-5-10(2)7-11(6-9)17-4-3-16-8-12(13,14)15/h5-7,16H,3-4,8H2,1-2H3
InChIKeyUGQWJQLFWVUHLS-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
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-[2-(3,5-dimethylphenoxy)ethyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[2-(3,5-dimethylphenoxy)ethyl]-2,2,2-trifluoroethanamine (CID 55024419) is N-[2-(3,5-dimethylphenoxy)ethyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[2-(3,5-dimethylphenoxy)ethyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[2-(3,5-dimethylphenoxy)ethyl]-2,2,2-trifluoroethanamine is Cc1cc(C)cc(OCCNCC(F)(F)F)c1.
What is the InChIKey of N-[2-(3,5-dimethylphenoxy)ethyl]-2,2,2-trifluoroethanamine?
The InChIKey is UGQWJQLFWVUHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-9-5-10(2)7-11(6-9)17-4-3-16-8-12(13,14)15/h5-7,16H,3-4,8H2,1-2H3.
What are the key properties of N-[2-(3,5-dimethylphenoxy)ethyl]-2,2,2-trifluoroethanamine?
N-[2-(3,5-dimethylphenoxy)ethyl]-2,2,2-trifluoroethanamine has a molecular weight of 247.26 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylphenoxy)ethyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 55024419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).