[3-(hydroxymethyl)pyrrolidin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone

C12H11F4NO2 — CID 55065222

IUPAC[3-(hydroxymethyl)pyrrolidin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone
SMILESO=C(c1cc(F)c(F)c(F)c1F)N1CCC(CO)C1
InChIInChI=1S/C12H11F4NO2/c13-8-3-7(9(14)11(16)10(8)15)12(19)17-2-1-6(4-17)5-18/h3,6,18H,1-2,4-5H2
InChIKeyDCSOGNVTUJNZAM-UHFFFAOYSA-N
MW277.22 g/mol
LogP1.70
Rot. Bonds2

About [3-(hydroxymethyl)pyrrolidin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone

[3-(hydroxymethyl)pyrrolidin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone (PubChem CID 55065222) has the molecular formula C12H11F4NO2 and a molecular weight of 277.22 g/mol. Its IUPAC name is [3-(hydroxymethyl)pyrrolidin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)pyrrolidin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone
PubChem CID55065222
Molecular FormulaC12H11F4NO2
Molecular Weight277.22 g/mol
Exact Mass277.07
IUPAC Name[3-(hydroxymethyl)pyrrolidin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone
SMILESO=C(c1cc(F)c(F)c(F)c1F)N1CCC(CO)C1
InChIInChI=1S/C12H11F4NO2/c13-8-3-7(9(14)11(16)10(8)15)12(19)17-2-1-6(4-17)5-18/h3,6,18H,1-2,4-5H2
InChIKeyDCSOGNVTUJNZAM-UHFFFAOYSA-N
XLogP1.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 51.70
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

4,5-difluoro-2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]benzoic acid
CID 115965042
(2,4-dichloro-5-fluorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371519
[3-(hydroxymethyl)pyrrolidin-1-yl]-(2,4,6-trifluorophenyl)methanone
CID 65100273
(2-amino-3-fluorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 112625110
[4-(1-hydroxypropan-2-yl)piperidin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone
CID 126822054
[3-fluoro-2-(methylamino)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 112628632
(2,4-dichlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62348194
[3-fluoro-2-(methylamino)-4-pyridinyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 105387211
(4-fluoro-3-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55163647
(2,5-dimethylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370766
(2,5-difluoro-4-nitrophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 104699268
(3-amino-2,5-difluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 107121517

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)pyrrolidin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone?
The IUPAC name of [3-(hydroxymethyl)pyrrolidin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone (CID 55065222) is [3-(hydroxymethyl)pyrrolidin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone.
What is the SMILES notation for [3-(hydroxymethyl)pyrrolidin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone?
The canonical SMILES for [3-(hydroxymethyl)pyrrolidin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone is O=C(c1cc(F)c(F)c(F)c1F)N1CCC(CO)C1.
What is the InChIKey of [3-(hydroxymethyl)pyrrolidin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone?
The InChIKey is DCSOGNVTUJNZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NO2/c13-8-3-7(9(14)11(16)10(8)15)12(19)17-2-1-6(4-17)5-18/h3,6,18H,1-2,4-5H2.
What are the key properties of [3-(hydroxymethyl)pyrrolidin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone?
[3-(hydroxymethyl)pyrrolidin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone has a molecular weight of 277.22 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)pyrrolidin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone is sourced from PubChem (CID 55065222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).