[3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-pyrrolidin-1-ylmethanone

C13H15F3N2O2 — CID 171933209

IUPAC[3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-pyrrolidin-1-ylmethanone
SMILESNc1cc(C(=O)N2CCCC2)ccc1OCC(F)(F)F
InChIInChI=1S/C13H15F3N2O2/c14-13(15,16)8-20-11-4-3-9(7-10(11)17)12(19)18-5-1-2-6-18/h3-4,7H,1-2,5-6,8,17H2
InChIKeyGLXLYQXLHJSHIE-UHFFFAOYSA-N
MW288.27 g/mol
LogP2.45
Rot. Bonds3

About [3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-pyrrolidin-1-ylmethanone

[3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 171933209) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is [3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-pyrrolidin-1-ylmethanone
PubChem CID171933209
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Name[3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-pyrrolidin-1-ylmethanone
SMILESNc1cc(C(=O)N2CCCC2)ccc1OCC(F)(F)F
InChIInChI=1S/C13H15F3N2O2/c14-13(15,16)8-20-11-4-3-9(7-10(11)17)12(19)18-5-1-2-6-18/h3-4,7H,1-2,5-6,8,17H2
InChIKeyGLXLYQXLHJSHIE-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
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

[3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-piperidin-1-ylmethanone
CID 171933212
[3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone
CID 171933210
[3-amino-4-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone
CID 138911089
3-amino-N-cyclopentyl-4-(2,2,2-trifluoroethoxy)benzamide
CID 171933201
2-[2-amino-4-(trifluoromethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 82007821
(4,4-difluoropiperidin-1-yl)-[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 172647598
[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 172647602
(3-amino-4-fluorophenyl)-piperidin-1-ylmethanone
CID 39245269
5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)aniline
CID 3688661
(3-amino-4-ethoxyphenyl)-morpholin-4-ylmethanone
CID 28689916
methyl 3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate
CID 43380297
(3-amino-4-hydroxyphenyl)-piperidin-1-ylmethanone
CID 53007694

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-pyrrolidin-1-ylmethanone (CID 171933209) is [3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-pyrrolidin-1-ylmethanone is Nc1cc(C(=O)N2CCCC2)ccc1OCC(F)(F)F.
What is the InChIKey of [3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is GLXLYQXLHJSHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2/c14-13(15,16)8-20-11-4-3-9(7-10(11)17)12(19)18-5-1-2-6-18/h3-4,7H,1-2,5-6,8,17H2.
What are the key properties of [3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-pyrrolidin-1-ylmethanone?
[3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 288.27 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 171933209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).