(5-bromo-1-benzofuran-2-yl)-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]methanone

C15H13BrF3NO3 — CID 97013168

IUPAC(5-bromo-1-benzofuran-2-yl)-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1cc2cc(Br)ccc2o1)N1CCC[C@@H]1[C@@H](O)C(F)(F)F
InChIInChI=1S/C15H13BrF3NO3/c16-9-3-4-11-8(6-9)7-12(23-11)14(22)20-5-1-2-10(20)13(21)15(17,18)19/h3-4,6-7,10,13,21H,1-2,5H2/t10-,13-/m1/s1
InChIKeyLYLOEEXBOPIASL-ZWNOBZJWSA-N
MW392.17 g/mol
LogP3.72
Rot. Bonds2

About (5-bromo-1-benzofuran-2-yl)-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]methanone

(5-bromo-1-benzofuran-2-yl)-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]methanone (PubChem CID 97013168) has the molecular formula C15H13BrF3NO3 and a molecular weight of 392.17 g/mol. Its IUPAC name is (5-bromo-1-benzofuran-2-yl)-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-1-benzofuran-2-yl)-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]methanone
PubChem CID97013168
Molecular FormulaC15H13BrF3NO3
Molecular Weight392.17 g/mol
Exact Mass391.00
IUPAC Name(5-bromo-1-benzofuran-2-yl)-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1cc2cc(Br)ccc2o1)N1CCC[C@@H]1[C@@H](O)C(F)(F)F
InChIInChI=1S/C15H13BrF3NO3/c16-9-3-4-11-8(6-9)7-12(23-11)14(22)20-5-1-2-10(20)13(21)15(17,18)19/h3-4,6-7,10,13,21H,1-2,5H2/t10-,13-/m1/s1
InChIKeyLYLOEEXBOPIASL-ZWNOBZJWSA-N
XLogP3.72
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.17
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(5-bromo-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxamide
CID 95118501
1-(5-bromo-1-benzofuran-2-yl)-2,2,2-trifluoroethanone
CID 71301977
(5-bromo-1-benzofuran-2-yl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 52877254
(5-bromo-1-benzofuran-2-yl)-[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 97014745
(5-amino-1-benzofuran-2-yl)-(2-methylpyrrolidin-1-yl)methanone
CID 61101971
1-(5-bromo-1-benzofuran-2-carbonyl)piperidine-4-carbonitrile
CID 49062183
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(5-fluoro-1-benzofuran-2-yl)methanone
CID 124700748
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(5-fluoro-1-benzofuran-2-yl)methanone
CID 124702462
SODIUM, 5-BROMO-BENZOFURAN-2-CARBOXYLATE
CID 126957561
(5-bromo-1-benzofuran-2-yl)-(1,4-diazepan-1-yl)methanone
CID 119414241
tert-butyl 2-(5-bromo-1-benzofuran-2-carbonyl)piperidine-1-carboxylate
CID 66968171
[2-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-fluorophenyl)methanone;hydrochloride
CID 119435814

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1-benzofuran-2-yl)-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (5-bromo-1-benzofuran-2-yl)-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]methanone (CID 97013168) is (5-bromo-1-benzofuran-2-yl)-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-bromo-1-benzofuran-2-yl)-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-bromo-1-benzofuran-2-yl)-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]methanone is O=C(c1cc2cc(Br)ccc2o1)N1CCC[C@@H]1[C@@H](O)C(F)(F)F.
What is the InChIKey of (5-bromo-1-benzofuran-2-yl)-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]methanone?
The InChIKey is LYLOEEXBOPIASL-ZWNOBZJWSA-N. The full InChI is InChI=1S/C15H13BrF3NO3/c16-9-3-4-11-8(6-9)7-12(23-11)14(22)20-5-1-2-10(20)13(21)15(17,18)19/h3-4,6-7,10,13,21H,1-2,5H2/t10-,13-/m1/s1.
What are the key properties of (5-bromo-1-benzofuran-2-yl)-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]methanone?
(5-bromo-1-benzofuran-2-yl)-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]methanone has a molecular weight of 392.17 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-benzofuran-2-yl)-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 97013168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).