[4-bromo-2-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone

C12H11BrF3NO3 — CID 107332977

IUPAC[4-bromo-2-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone
SMILESO=C(c1ccc(Br)cc1C(F)(F)F)N1CC(O)C(O)C1
InChIInChI=1S/C12H11BrF3NO3/c13-6-1-2-7(8(3-6)12(14,15)16)11(20)17-4-9(18)10(19)5-17/h1-3,9-10,18-19H,4-5H2
InChIKeyNYOJRJYZZPELCA-UHFFFAOYSA-N
MW354.12 g/mol
LogP1.65
Rot. Bonds1

About [4-bromo-2-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone

[4-bromo-2-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone (PubChem CID 107332977) has the molecular formula C12H11BrF3NO3 and a molecular weight of 354.12 g/mol. Its IUPAC name is [4-bromo-2-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-bromo-2-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone
PubChem CID107332977
Molecular FormulaC12H11BrF3NO3
Molecular Weight354.12 g/mol
Exact Mass352.99
IUPAC Name[4-bromo-2-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone
SMILESO=C(c1ccc(Br)cc1C(F)(F)F)N1CC(O)C(O)C1
InChIInChI=1S/C12H11BrF3NO3/c13-6-1-2-7(8(3-6)12(14,15)16)11(20)17-4-9(18)10(19)5-17/h1-3,9-10,18-19H,4-5H2
InChIKeyNYOJRJYZZPELCA-UHFFFAOYSA-N
XLogP1.65
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.12
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-bromo-2-(trifluoromethyl)phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 107333137
[(3S)-3-aminopyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone
CID 107333170
[4-bromo-2-(trifluoromethyl)phenyl]-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 107332950
[4-bromo-2-(trifluoromethyl)phenyl]-(4,4-dimethylpiperidin-1-yl)methanone
CID 107332906
1-[4-bromo-2-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile
CID 103925258
[4-bromo-2-(trifluoromethyl)phenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 103925368
[4-bromo-2-(trifluoromethyl)phenyl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103925332
[4-bromo-2-(trifluoromethyl)phenyl]-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 103925345
[4-bromo-2-(trifluoromethyl)phenyl]-(2-ethylmorpholin-4-yl)methanone
CID 103925202
[4-bromo-2-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 103925363
(2-bromo-4-fluorophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79404118
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone
CID 107333631

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The IUPAC name of [4-bromo-2-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone (CID 107332977) is [4-bromo-2-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-bromo-2-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for [4-bromo-2-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone is O=C(c1ccc(Br)cc1C(F)(F)F)N1CC(O)C(O)C1.
What is the InChIKey of [4-bromo-2-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The InChIKey is NYOJRJYZZPELCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3NO3/c13-6-1-2-7(8(3-6)12(14,15)16)11(20)17-4-9(18)10(19)5-17/h1-3,9-10,18-19H,4-5H2.
What are the key properties of [4-bromo-2-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone?
[4-bromo-2-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone has a molecular weight of 354.12 g/mol, XLogP of 1.65, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 107332977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).