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

C12H14F3NO3 — CID 592128

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(CCNC(=O)C(F)(F)F)cc1OC
InChIInChI=1S/C12H14F3NO3/c1-18-9-4-3-8(7-10(9)19-2)5-6-16-11(17)12(13,14)15/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKeyRIULCRYOMGKNSV-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.92
Rot. Bonds5

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide (PubChem CID 592128) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
PubChem CID592128
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(CCNC(=O)C(F)(F)F)cc1OC
InChIInChI=1S/C12H14F3NO3/c1-18-9-4-3-8(7-10(9)19-2)5-6-16-11(17)12(13,14)15/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKeyRIULCRYOMGKNSV-UHFFFAOYSA-N
XLogP1.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide (CID 592128) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide is COc1ccc(CCNC(=O)C(F)(F)F)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is RIULCRYOMGKNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-18-9-4-3-8(7-10(9)19-2)5-6-16-11(17)12(13,14)15/h3-4,7H,5-6H2,1-2H3,(H,16,17).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 277.24 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 592128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).