[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone

C13H12F5NO2 — CID 115966039

IUPAC[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
SMILESCC(O)C1CCN(C(=O)c2c(F)c(F)c(F)c(F)c2F)C1
InChIInChI=1S/C13H12F5NO2/c1-5(20)6-2-3-19(4-6)13(21)7-8(14)10(16)12(18)11(17)9(7)15/h5-6,20H,2-4H2,1H3
InChIKeyIRSRZUKISQDACS-UHFFFAOYSA-N
MW309.23 g/mol
LogP2.22
Rot. Bonds2

About [3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone

[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (PubChem CID 115966039) has the molecular formula C13H12F5NO2 and a molecular weight of 309.23 g/mol. Its IUPAC name is [3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone.

Molecular Properties

Compound Name[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
PubChem CID115966039
Molecular FormulaC13H12F5NO2
Molecular Weight309.23 g/mol
Exact Mass309.08
IUPAC Name[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
SMILESCC(O)C1CCN(C(=O)c2c(F)c(F)c(F)c(F)c2F)C1
InChIInChI=1S/C13H12F5NO2/c1-5(20)6-2-3-19(4-6)13(21)7-8(14)10(16)12(18)11(17)9(7)15/h5-6,20H,2-4H2,1H3
InChIKeyIRSRZUKISQDACS-UHFFFAOYSA-N
XLogP2.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.23
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,4,6-trifluorophenyl)methanone
CID 112627290
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,4,6-trimethylphenyl)methanone
CID 112627391
(2,5-difluorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627195
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 112627475
(2,4-dichloro-6-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023032
(2-chloro-3-fluorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627294
5-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-4-methyl-2-propan-2-yl-1H-pyrimidin-6-one
CID 136968770
(3-chloro-5-fluoro-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023450
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,4,6-trimethyl-3-nitrophenyl)methanone
CID 110026542
(4,5-difluoro-2-nitrophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115965153
(5-fluoro-2-methoxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023665
(3-fluoro-4-methoxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627165

Frequently Asked Questions

What is the IUPAC name of [3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The IUPAC name of [3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (CID 115966039) is [3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone.
What is the SMILES notation for [3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The canonical SMILES for [3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is CC(O)C1CCN(C(=O)c2c(F)c(F)c(F)c(F)c2F)C1.
What is the InChIKey of [3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The InChIKey is IRSRZUKISQDACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F5NO2/c1-5(20)6-2-3-19(4-6)13(21)7-8(14)10(16)12(18)11(17)9(7)15/h5-6,20H,2-4H2,1H3.
What are the key properties of [3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone has a molecular weight of 309.23 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is sourced from PubChem (CID 115966039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).