[4-amino-3-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone

C12H13F3N2O3 — CID 106673725

IUPAC[4-amino-3-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone
SMILESNc1ccc(C(=O)N2CC(O)C(O)C2)cc1C(F)(F)F
InChIInChI=1S/C12H13F3N2O3/c13-12(14,15)7-3-6(1-2-8(7)16)11(20)17-4-9(18)10(19)5-17/h1-3,9-10,18-19H,4-5,16H2
InChIKeyZAQFABPPVZGZHX-UHFFFAOYSA-N
MW290.24 g/mol
LogP0.47
Rot. Bonds1

About [4-amino-3-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone

[4-amino-3-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone (PubChem CID 106673725) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is [4-amino-3-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-amino-3-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone
PubChem CID106673725
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name[4-amino-3-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone
SMILESNc1ccc(C(=O)N2CC(O)C(O)C2)cc1C(F)(F)F
InChIInChI=1S/C12H13F3N2O3/c13-12(14,15)7-3-6(1-2-8(7)16)11(20)17-4-9(18)10(19)5-17/h1-3,9-10,18-19H,4-5,16H2
InChIKeyZAQFABPPVZGZHX-UHFFFAOYSA-N
XLogP0.47
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-amino-3-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-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

Related Compounds

[4-amino-3-(trifluoromethyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 62942525
[4-amino-3-(trifluoromethyl)phenyl]-(3-methylpiperidin-1-yl)methanone
CID 62155715
(4-amino-3-bromophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220786
4-amino-3-(trifluoromethyl)benzoic acid
CID 90656922
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 106671798
(3-aminoazetidin-1-yl)-[4-chloro-3-(trifluoromethyl)phenyl]methanone
CID 171678646
(4-amino-3-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106673724
[3-amino-4-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone
CID 138911089
4-amino-N-cyclopropyl-N-(cyclopropylmethyl)-3-(trifluoromethyl)benzamide
CID 64521049
[(3S)-3-hydroxypyrrolidin-1-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 143518855
4-amino-N-methyl-3-(trifluoromethyl)benzamide
CID 62156394
(3S,4S)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]-4-methylpyrrolidine-3-carboxamide
CID 128984209

Frequently Asked Questions

What is the IUPAC name of [4-amino-3-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The IUPAC name of [4-amino-3-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone (CID 106673725) is [4-amino-3-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-amino-3-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for [4-amino-3-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone is Nc1ccc(C(=O)N2CC(O)C(O)C2)cc1C(F)(F)F.
What is the InChIKey of [4-amino-3-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The InChIKey is ZAQFABPPVZGZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c13-12(14,15)7-3-6(1-2-8(7)16)11(20)17-4-9(18)10(19)5-17/h1-3,9-10,18-19H,4-5,16H2.
What are the key properties of [4-amino-3-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone?
[4-amino-3-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone has a molecular weight of 290.24 g/mol, XLogP of 0.47, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 106673725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).