N-[2-(4-amino-3-methoxyphenyl)ethyl]-2,2,2-trifluoroacetamide

C11H13F3N2O2 — CID 22165979

IUPACN-[2-(4-amino-3-methoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
SMILESCOc1cc(CCNC(=O)C(F)(F)F)ccc1N
InChIInChI=1S/C11H13F3N2O2/c1-18-9-6-7(2-3-8(9)15)4-5-16-10(17)11(12,13)14/h2-3,6H,4-5,15H2,1H3,(H,16,17)
InChIKeyGYOZQIWSHQFAKG-UHFFFAOYSA-N
MW262.23 g/mol
LogP1.50
Rot. Bonds4

About N-[2-(4-amino-3-methoxyphenyl)ethyl]-2,2,2-trifluoroacetamide

N-[2-(4-amino-3-methoxyphenyl)ethyl]-2,2,2-trifluoroacetamide (PubChem CID 22165979) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is N-[2-(4-amino-3-methoxyphenyl)ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(4-amino-3-methoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
PubChem CID22165979
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC NameN-[2-(4-amino-3-methoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
SMILESCOc1cc(CCNC(=O)C(F)(F)F)ccc1N
InChIInChI=1S/C11H13F3N2O2/c1-18-9-6-7(2-3-8(9)15)4-5-16-10(17)11(12,13)14/h2-3,6H,4-5,15H2,1H3,(H,16,17)
InChIKeyGYOZQIWSHQFAKG-UHFFFAOYSA-N
XLogP1.50
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-amino-3-methoxyphenyl)ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(4-amino-3-methoxyphenyl)ethyl]-2,2,2-trifluoroacetamide (CID 22165979) is N-[2-(4-amino-3-methoxyphenyl)ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(4-amino-3-methoxyphenyl)ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(4-amino-3-methoxyphenyl)ethyl]-2,2,2-trifluoroacetamide is COc1cc(CCNC(=O)C(F)(F)F)ccc1N.
What is the InChIKey of N-[2-(4-amino-3-methoxyphenyl)ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is GYOZQIWSHQFAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c1-18-9-6-7(2-3-8(9)15)4-5-16-10(17)11(12,13)14/h2-3,6H,4-5,15H2,1H3,(H,16,17).
What are the key properties of N-[2-(4-amino-3-methoxyphenyl)ethyl]-2,2,2-trifluoroacetamide?
N-[2-(4-amino-3-methoxyphenyl)ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 262.23 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-amino-3-methoxyphenyl)ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 22165979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).