2-[2-amino-4-(trifluoromethyl)phenoxy]-1-pyrrolidin-1-ylethanone

C13H15F3N2O2 — CID 82007821

IUPAC2-[2-amino-4-(trifluoromethyl)phenoxy]-1-pyrrolidin-1-ylethanone
SMILESNc1cc(C(F)(F)F)ccc1OCC(=O)N1CCCC1
InChIInChI=1S/C13H15F3N2O2/c14-13(15,16)9-3-4-11(10(17)7-9)20-8-12(19)18-5-1-2-6-18/h3-4,7H,1-2,5-6,8,17H2
InChIKeyDPMACDFXIOGUSA-UHFFFAOYSA-N
MW288.27 g/mol
LogP2.29
Rot. Bonds3

About 2-[2-amino-4-(trifluoromethyl)phenoxy]-1-pyrrolidin-1-ylethanone

2-[2-amino-4-(trifluoromethyl)phenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 82007821) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is 2-[2-amino-4-(trifluoromethyl)phenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-amino-4-(trifluoromethyl)phenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID82007821
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Name2-[2-amino-4-(trifluoromethyl)phenoxy]-1-pyrrolidin-1-ylethanone
SMILESNc1cc(C(F)(F)F)ccc1OCC(=O)N1CCCC1
InChIInChI=1S/C13H15F3N2O2/c14-13(15,16)9-3-4-11(10(17)7-9)20-8-12(19)18-5-1-2-6-18/h3-4,7H,1-2,5-6,8,17H2
InChIKeyDPMACDFXIOGUSA-UHFFFAOYSA-N
XLogP2.29
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-4-methylphenoxy)-1-piperidin-1-ylethanone
CID 61312995
2-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 166174078
methyl 3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate
CID 43380297
[3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-pyrrolidin-1-ylmethanone
CID 171933209
1-[3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]butan-1-one
CID 82064250
2-(4-amino-2-fluorophenoxy)-1-(azepan-1-yl)ethanone
CID 43259286
[3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-piperidin-1-ylmethanone
CID 171933212
2-(4-amino-2-bromophenoxy)-1-pyrrolidin-1-ylethanone
CID 154897691
5-amino-2-(2-oxo-2-piperidin-1-ylethoxy)benzoic acid
CID 43379980
2-(4-amino-2-methoxyphenoxy)-1-(azepan-1-yl)ethanone
CID 62110109
2-[2-ethoxy-4-[6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone
CID 43059989
1-pyrrolidin-1-yl-2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 71996858

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(trifluoromethyl)phenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-amino-4-(trifluoromethyl)phenoxy]-1-pyrrolidin-1-ylethanone (CID 82007821) is 2-[2-amino-4-(trifluoromethyl)phenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-amino-4-(trifluoromethyl)phenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-amino-4-(trifluoromethyl)phenoxy]-1-pyrrolidin-1-ylethanone is Nc1cc(C(F)(F)F)ccc1OCC(=O)N1CCCC1.
What is the InChIKey of 2-[2-amino-4-(trifluoromethyl)phenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is DPMACDFXIOGUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2/c14-13(15,16)9-3-4-11(10(17)7-9)20-8-12(19)18-5-1-2-6-18/h3-4,7H,1-2,5-6,8,17H2.
What are the key properties of 2-[2-amino-4-(trifluoromethyl)phenoxy]-1-pyrrolidin-1-ylethanone?
2-[2-amino-4-(trifluoromethyl)phenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 288.27 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(trifluoromethyl)phenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 82007821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).