4-fluoro-6-(piperidin-2-ylmethyl)-1,3-benzodioxol-5-ol

C13H16FNO3 — CID 117385663

IUPAC4-fluoro-6-(piperidin-2-ylmethyl)-1,3-benzodioxol-5-ol
SMILESOc1c(CC2CCCCN2)cc2c(c1F)OCO2
InChIInChI=1S/C13H16FNO3/c14-11-12(16)8(5-9-3-1-2-4-15-9)6-10-13(11)18-7-17-10/h6,9,15-16H,1-5,7H2
InChIKeyDSCQZWKFTGENMT-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.94
Rot. Bonds2

About 4-fluoro-6-(piperidin-2-ylmethyl)-1,3-benzodioxol-5-ol

4-fluoro-6-(piperidin-2-ylmethyl)-1,3-benzodioxol-5-ol (PubChem CID 117385663) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 4-fluoro-6-(piperidin-2-ylmethyl)-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name4-fluoro-6-(piperidin-2-ylmethyl)-1,3-benzodioxol-5-ol
PubChem CID117385663
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name4-fluoro-6-(piperidin-2-ylmethyl)-1,3-benzodioxol-5-ol
SMILESOc1c(CC2CCCCN2)cc2c(c1F)OCO2
InChIInChI=1S/C13H16FNO3/c14-11-12(16)8(5-9-3-1-2-4-15-9)6-10-13(11)18-7-17-10/h6,9,15-16H,1-5,7H2
InChIKeyDSCQZWKFTGENMT-UHFFFAOYSA-N
XLogP1.94
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-6-(piperidin-2-ylmethyl)-1,3-benzodioxol-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine
CID 117397554
4-fluoro-6-(piperidin-4-ylmethyl)-1,3-benzodioxol-5-ol
CID 117385671
6-(piperidin-2-ylmethyl)-1,3-benzodioxol-4-ol
CID 117342511
2-[(6-fluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine
CID 117319529
8-fluoro-6-(piperidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117451478
2-fluoro-4-(piperidin-2-ylmethyl)benzene-1,3-diol
CID 117323641
2-[(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)methyl]pyrrolidine
CID 117385517
6-(2-aminoethyl)-4-fluoro-1,3-benzodioxol-5-ol
CID 117288236
2-[(4-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidine
CID 117351934
2-[(4-methylsulfanyl-1,3-benzodioxol-5-yl)methyl]piperidine
CID 117417930
4-chloro-3,6-difluoro-2-(piperidin-2-ylmethyl)phenol
CID 117409121
8-fluoro-6-(pyrrolidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117421556

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-(piperidin-2-ylmethyl)-1,3-benzodioxol-5-ol?
The IUPAC name of 4-fluoro-6-(piperidin-2-ylmethyl)-1,3-benzodioxol-5-ol (CID 117385663) is 4-fluoro-6-(piperidin-2-ylmethyl)-1,3-benzodioxol-5-ol.
What is the SMILES notation for 4-fluoro-6-(piperidin-2-ylmethyl)-1,3-benzodioxol-5-ol?
The canonical SMILES for 4-fluoro-6-(piperidin-2-ylmethyl)-1,3-benzodioxol-5-ol is Oc1c(CC2CCCCN2)cc2c(c1F)OCO2.
What is the InChIKey of 4-fluoro-6-(piperidin-2-ylmethyl)-1,3-benzodioxol-5-ol?
The InChIKey is DSCQZWKFTGENMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c14-11-12(16)8(5-9-3-1-2-4-15-9)6-10-13(11)18-7-17-10/h6,9,15-16H,1-5,7H2.
What are the key properties of 4-fluoro-6-(piperidin-2-ylmethyl)-1,3-benzodioxol-5-ol?
4-fluoro-6-(piperidin-2-ylmethyl)-1,3-benzodioxol-5-ol has a molecular weight of 253.27 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-(piperidin-2-ylmethyl)-1,3-benzodioxol-5-ol is sourced from PubChem (CID 117385663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).