[4-amino-2-(trifluoromethyl)phenyl]-[(3S)-3-methoxypyrrolidin-1-yl]methanone

C13H15F3N2O2 — CID 164558687

IUPAC[4-amino-2-(trifluoromethyl)phenyl]-[(3S)-3-methoxypyrrolidin-1-yl]methanone
SMILESCO[C@H]1CCN(C(=O)c2ccc(N)cc2C(F)(F)F)C1
InChIInChI=1S/C13H15F3N2O2/c1-20-9-4-5-18(7-9)12(19)10-3-2-8(17)6-11(10)13(14,15)16/h2-3,6,9H,4-5,7,17H2,1H3/t9-/m0/s1
InChIKeyYDKQDAFDWRTHAB-VIFPVBQESA-N
MW288.27 g/mol
LogP2.15
Rot. Bonds2

About [4-amino-2-(trifluoromethyl)phenyl]-[(3S)-3-methoxypyrrolidin-1-yl]methanone

[4-amino-2-(trifluoromethyl)phenyl]-[(3S)-3-methoxypyrrolidin-1-yl]methanone (PubChem CID 164558687) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is [4-amino-2-(trifluoromethyl)phenyl]-[(3S)-3-methoxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-amino-2-(trifluoromethyl)phenyl]-[(3S)-3-methoxypyrrolidin-1-yl]methanone
PubChem CID164558687
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Name[4-amino-2-(trifluoromethyl)phenyl]-[(3S)-3-methoxypyrrolidin-1-yl]methanone
SMILESCO[C@H]1CCN(C(=O)c2ccc(N)cc2C(F)(F)F)C1
InChIInChI=1S/C13H15F3N2O2/c1-20-9-4-5-18(7-9)12(19)10-3-2-8(17)6-11(10)13(14,15)16/h2-3,6,9H,4-5,7,17H2,1H3/t9-/m0/s1
InChIKeyYDKQDAFDWRTHAB-VIFPVBQESA-N
XLogP2.15
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-amino-2-(trifluoromethyl)phenyl]-[(3S)-3-methoxypyrrolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(trifluoromethyl)phenyl]-[(3S)-3-methoxypyrrolidin-1-yl]methanone?
The IUPAC name of [4-amino-2-(trifluoromethyl)phenyl]-[(3S)-3-methoxypyrrolidin-1-yl]methanone (CID 164558687) is [4-amino-2-(trifluoromethyl)phenyl]-[(3S)-3-methoxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-amino-2-(trifluoromethyl)phenyl]-[(3S)-3-methoxypyrrolidin-1-yl]methanone?
The canonical SMILES for [4-amino-2-(trifluoromethyl)phenyl]-[(3S)-3-methoxypyrrolidin-1-yl]methanone is CO[C@H]1CCN(C(=O)c2ccc(N)cc2C(F)(F)F)C1.
What is the InChIKey of [4-amino-2-(trifluoromethyl)phenyl]-[(3S)-3-methoxypyrrolidin-1-yl]methanone?
The InChIKey is YDKQDAFDWRTHAB-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15F3N2O2/c1-20-9-4-5-18(7-9)12(19)10-3-2-8(17)6-11(10)13(14,15)16/h2-3,6,9H,4-5,7,17H2,1H3/t9-/m0/s1.
What are the key properties of [4-amino-2-(trifluoromethyl)phenyl]-[(3S)-3-methoxypyrrolidin-1-yl]methanone?
[4-amino-2-(trifluoromethyl)phenyl]-[(3S)-3-methoxypyrrolidin-1-yl]methanone has a molecular weight of 288.27 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(trifluoromethyl)phenyl]-[(3S)-3-methoxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 164558687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).