[1-[2,6-difluoro-4-(hydroxymethyl)phenyl]pyrrolidin-3-yl]methanol

C12H15F2NO2 — CID 112626308

IUPAC[1-[2,6-difluoro-4-(hydroxymethyl)phenyl]pyrrolidin-3-yl]methanol
SMILESOCc1cc(F)c(N2CCC(CO)C2)c(F)c1
InChIInChI=1S/C12H15F2NO2/c13-10-3-9(7-17)4-11(14)12(10)15-2-1-8(5-15)6-16/h3-4,8,16-17H,1-2,5-7H2
InChIKeyYZGTZCXOCFLESA-UHFFFAOYSA-N
MW243.25 g/mol
LogP1.28
Rot. Bonds3

About [1-[2,6-difluoro-4-(hydroxymethyl)phenyl]pyrrolidin-3-yl]methanol

[1-[2,6-difluoro-4-(hydroxymethyl)phenyl]pyrrolidin-3-yl]methanol (PubChem CID 112626308) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is [1-[2,6-difluoro-4-(hydroxymethyl)phenyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[2,6-difluoro-4-(hydroxymethyl)phenyl]pyrrolidin-3-yl]methanol
PubChem CID112626308
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name[1-[2,6-difluoro-4-(hydroxymethyl)phenyl]pyrrolidin-3-yl]methanol
SMILESOCc1cc(F)c(N2CCC(CO)C2)c(F)c1
InChIInChI=1S/C12H15F2NO2/c13-10-3-9(7-17)4-11(14)12(10)15-2-1-8(5-15)6-16/h3-4,8,16-17H,1-2,5-7H2
InChIKeyYZGTZCXOCFLESA-UHFFFAOYSA-N
XLogP1.28
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

[1-[2,6-difluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-yl]methanol
CID 112626635
[1-[2-fluoro-4-(hydroxymethyl)phenyl]pyrrolidin-3-yl]methanol
CID 112626287
3,5-difluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
CID 78998796
1-[2,6-difluoro-4-(hydroxymethyl)phenyl]piperidin-4-ol
CID 63075653
[3,5-difluoro-4-(3-methoxypiperidin-1-yl)phenyl]methanol
CID 102960143
[1-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanol
CID 64868848
[1-[2-fluoro-4-(hydroxymethyl)phenyl]piperidin-4-yl]methanol
CID 43133225
1-[2,6-difluoro-4-(hydroxymethyl)phenyl]-N-methylpiperidine-3-carboxamide
CID 103196736
[4-(4-ethoxypiperidin-1-yl)-3,5-difluorophenyl]methanol
CID 55148134
[1-[2,6-difluoro-4-(propylaminomethyl)phenyl]piperidin-4-yl]methanol
CID 63052099
[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]methanol
CID 55146978
[1-(4-amino-2,6-dichlorophenyl)pyrrolidin-3-yl]methanol
CID 106890701

Frequently Asked Questions

What is the IUPAC name of [1-[2,6-difluoro-4-(hydroxymethyl)phenyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [1-[2,6-difluoro-4-(hydroxymethyl)phenyl]pyrrolidin-3-yl]methanol (CID 112626308) is [1-[2,6-difluoro-4-(hydroxymethyl)phenyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-[2,6-difluoro-4-(hydroxymethyl)phenyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [1-[2,6-difluoro-4-(hydroxymethyl)phenyl]pyrrolidin-3-yl]methanol is OCc1cc(F)c(N2CCC(CO)C2)c(F)c1.
What is the InChIKey of [1-[2,6-difluoro-4-(hydroxymethyl)phenyl]pyrrolidin-3-yl]methanol?
The InChIKey is YZGTZCXOCFLESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c13-10-3-9(7-17)4-11(14)12(10)15-2-1-8(5-15)6-16/h3-4,8,16-17H,1-2,5-7H2.
What are the key properties of [1-[2,6-difluoro-4-(hydroxymethyl)phenyl]pyrrolidin-3-yl]methanol?
[1-[2,6-difluoro-4-(hydroxymethyl)phenyl]pyrrolidin-3-yl]methanol has a molecular weight of 243.25 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2,6-difluoro-4-(hydroxymethyl)phenyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 112626308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).