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

C12H13F3N2O2 — CID 62942525

IUPAC[4-amino-3-(trifluoromethyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESNc1ccc(C(=O)N2CCC(O)C2)cc1C(F)(F)F
InChIInChI=1S/C12H13F3N2O2/c13-12(14,15)9-5-7(1-2-10(9)16)11(19)17-4-3-8(18)6-17/h1-2,5,8,18H,3-4,6,16H2
InChIKeyFBUQPLQSFWFAQL-UHFFFAOYSA-N
MW274.24 g/mol
LogP1.49
Rot. Bonds1

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

[4-amino-3-(trifluoromethyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 62942525) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is [4-amino-3-(trifluoromethyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-amino-3-(trifluoromethyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
PubChem CID62942525
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name[4-amino-3-(trifluoromethyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESNc1ccc(C(=O)N2CCC(O)C2)cc1C(F)(F)F
InChIInChI=1S/C12H13F3N2O2/c13-12(14,15)9-5-7(1-2-10(9)16)11(19)17-4-3-8(18)6-17/h1-2,5,8,18H,3-4,6,16H2
InChIKeyFBUQPLQSFWFAQL-UHFFFAOYSA-N
XLogP1.49
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-hydroxypyrrolidin-1-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 143518855
[4-amino-3-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106673725
(4-amino-3-fluorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 94895188
[4-amino-3-(trifluoromethyl)phenyl]-(3-methylpiperidin-1-yl)methanone
CID 62155715
(4-amino-3-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 107209802
(4-aminophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916792
[3-amino-4-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 55131345
(3-hydroxypyrrolidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 62917121
4-amino-3-(trifluoromethyl)benzoic acid
CID 90656922
[(3S)-3-hydroxypyrrolidin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 79029502
(3,4-dichlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261191
(3-fluoro-4-methylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66262037

Frequently Asked Questions

What is the IUPAC name of [4-amino-3-(trifluoromethyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of [4-amino-3-(trifluoromethyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone (CID 62942525) is [4-amino-3-(trifluoromethyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-amino-3-(trifluoromethyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for [4-amino-3-(trifluoromethyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone is Nc1ccc(C(=O)N2CCC(O)C2)cc1C(F)(F)F.
What is the InChIKey of [4-amino-3-(trifluoromethyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is FBUQPLQSFWFAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c13-12(14,15)9-5-7(1-2-10(9)16)11(19)17-4-3-8(18)6-17/h1-2,5,8,18H,3-4,6,16H2.
What are the key properties of [4-amino-3-(trifluoromethyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
[4-amino-3-(trifluoromethyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 274.24 g/mol, XLogP of 1.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-(trifluoromethyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 62942525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).