2-(4-aminophenoxy)ethyl 2,2,2-trifluoroacetate

C10H10F3NO3 — CID 84816936

IUPAC2-(4-aminophenoxy)ethyl 2,2,2-trifluoroacetate
SMILESNc1ccc(OCCOC(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H10F3NO3/c11-10(12,13)9(15)17-6-5-16-8-3-1-7(14)2-4-8/h1-4H,5-6,14H2
InChIKeyBNRPLNXBXFVHRK-UHFFFAOYSA-N
MW249.19 g/mol
LogP1.75
Rot. Bonds4

About 2-(4-aminophenoxy)ethyl 2,2,2-trifluoroacetate

2-(4-aminophenoxy)ethyl 2,2,2-trifluoroacetate (PubChem CID 84816936) has the molecular formula C10H10F3NO3 and a molecular weight of 249.19 g/mol. Its IUPAC name is 2-(4-aminophenoxy)ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-(4-aminophenoxy)ethyl 2,2,2-trifluoroacetate
PubChem CID84816936
Molecular FormulaC10H10F3NO3
Molecular Weight249.19 g/mol
Exact Mass249.06
IUPAC Name2-(4-aminophenoxy)ethyl 2,2,2-trifluoroacetate
SMILESNc1ccc(OCCOC(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H10F3NO3/c11-10(12,13)9(15)17-6-5-16-8-3-1-7(14)2-4-8/h1-4H,5-6,14H2
InChIKeyBNRPLNXBXFVHRK-UHFFFAOYSA-N
XLogP1.75
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-aminophenoxy)ethoxy]benzoic acid
CID 82147710
4-[2-[4-[2-(4-aminophenoxy)ethoxy]phenoxy]ethoxy]aniline;azane
CID 67942387
N-[2-(4-aminophenoxy)ethyl]-3,3,3-trifluoropropanamide
CID 54915197
2-(4-aminophenoxy)ethyl N-tert-butylcarbamate
CID 174910550
4-[2-(2,2,2-trifluoroethoxy)ethoxy]aniline
CID 43365871
4-[4-[4-[2-(4-aminophenoxy)ethoxy]phenyl]phenyl]aniline
CID 145159211
4-(4-aminophenoxy)butanoic acid
CID 14451763
2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethyl N-tert-butylcarbamate
CID 118435267
4-aminobenzoic acid;4-(2-aminoethoxy)benzoic acid
CID 157214876
3-(4-aminophenoxy)propylcarbamic acid
CID 22640978
2-(4-bromophenoxy)ethyl 4-aminobenzoate
CID 60643099
4-[19-(4-aminophenoxy)nonadecoxy]aniline
CID 139902778

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenoxy)ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-(4-aminophenoxy)ethyl 2,2,2-trifluoroacetate (CID 84816936) is 2-(4-aminophenoxy)ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-(4-aminophenoxy)ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-(4-aminophenoxy)ethyl 2,2,2-trifluoroacetate is Nc1ccc(OCCOC(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-(4-aminophenoxy)ethyl 2,2,2-trifluoroacetate?
The InChIKey is BNRPLNXBXFVHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3/c11-10(12,13)9(15)17-6-5-16-8-3-1-7(14)2-4-8/h1-4H,5-6,14H2.
What are the key properties of 2-(4-aminophenoxy)ethyl 2,2,2-trifluoroacetate?
2-(4-aminophenoxy)ethyl 2,2,2-trifluoroacetate has a molecular weight of 249.19 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenoxy)ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 84816936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).