4-fluoro-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]phenol

C17H19FN2O — CID 136529782

IUPAC4-fluoro-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]phenol
SMILESOc1ccc(F)cc1CN1CCC(Cc2ccncc2)C1
InChIInChI=1S/C17H19FN2O/c18-16-1-2-17(21)15(10-16)12-20-8-5-14(11-20)9-13-3-6-19-7-4-13/h1-4,6-7,10,14,21H,5,8-9,11-12H2
InChIKeyOKCSHOCWIQGADE-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.99
Rot. Bonds4

About 4-fluoro-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]phenol

4-fluoro-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]phenol (PubChem CID 136529782) has the molecular formula C17H19FN2O and a molecular weight of 286.35 g/mol. Its IUPAC name is 4-fluoro-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]phenol
PubChem CID136529782
Molecular FormulaC17H19FN2O
Molecular Weight286.35 g/mol
Exact Mass286.15
IUPAC Name4-fluoro-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]phenol
SMILESOc1ccc(F)cc1CN1CCC(Cc2ccncc2)C1
InChIInChI=1S/C17H19FN2O/c18-16-1-2-17(21)15(10-16)12-20-8-5-14(11-20)9-13-3-6-19-7-4-13/h1-4,6-7,10,14,21H,5,8-9,11-12H2
InChIKeyOKCSHOCWIQGADE-UHFFFAOYSA-N
XLogP2.99
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-[[3-(methylamino)piperidin-1-yl]methyl]phenol
CID 104869408
4-fluoro-2-[[4-[(5-fluoro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenol
CID 102417416
4-fluoro-2-[[3-[(5-fluoro-2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol
CID 71535785
4-fluoro-2-[(2-methylmorpholin-4-yl)methyl]phenol
CID 103947504
(3S)-N-(3,5-difluorophenyl)-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide
CID 164638725
2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dimethylphenol
CID 7911115
[3-[[(3S)-1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methyl]phenyl]methanol
CID 97147227
[4-[[1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-3-yl]methyl]phenyl]methanol
CID 72926146
(3,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone
CID 110102830
4-fluoro-2-[(4-propan-2-ylazepan-1-yl)methyl]phenol
CID 107701911
4-fluoro-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenol
CID 104872388
2-[(2,6-dimethylmorpholin-4-yl)methyl]-4-fluorophenol
CID 113356760

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]phenol?
The IUPAC name of 4-fluoro-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]phenol (CID 136529782) is 4-fluoro-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]phenol.
What is the SMILES notation for 4-fluoro-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]phenol?
The canonical SMILES for 4-fluoro-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]phenol is Oc1ccc(F)cc1CN1CCC(Cc2ccncc2)C1.
What is the InChIKey of 4-fluoro-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]phenol?
The InChIKey is OKCSHOCWIQGADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O/c18-16-1-2-17(21)15(10-16)12-20-8-5-14(11-20)9-13-3-6-19-7-4-13/h1-4,6-7,10,14,21H,5,8-9,11-12H2.
What are the key properties of 4-fluoro-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]phenol?
4-fluoro-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]phenol has a molecular weight of 286.35 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]phenol is sourced from PubChem (CID 136529782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).