[5-(4,4-difluoropiperidin-1-yl)-2-methylphenyl]methanol

C13H17F2NO — CID 91406045

IUPAC[5-(4,4-difluoropiperidin-1-yl)-2-methylphenyl]methanol
SMILESCc1ccc(N2CCC(F)(F)CC2)cc1CO
InChIInChI=1S/C13H17F2NO/c1-10-2-3-12(8-11(10)9-17)16-6-4-13(14,15)5-7-16/h2-3,8,17H,4-7,9H2,1H3
InChIKeyVRDFWUCSFDDXBL-UHFFFAOYSA-N
MW241.28 g/mol
LogP2.72
Rot. Bonds2

About [5-(4,4-difluoropiperidin-1-yl)-2-methylphenyl]methanol

[5-(4,4-difluoropiperidin-1-yl)-2-methylphenyl]methanol (PubChem CID 91406045) has the molecular formula C13H17F2NO and a molecular weight of 241.28 g/mol. Its IUPAC name is [5-(4,4-difluoropiperidin-1-yl)-2-methylphenyl]methanol.

Molecular Properties

Compound Name[5-(4,4-difluoropiperidin-1-yl)-2-methylphenyl]methanol
PubChem CID91406045
Molecular FormulaC13H17F2NO
Molecular Weight241.28 g/mol
Exact Mass241.13
IUPAC Name[5-(4,4-difluoropiperidin-1-yl)-2-methylphenyl]methanol
SMILESCc1ccc(N2CCC(F)(F)CC2)cc1CO
InChIInChI=1S/C13H17F2NO/c1-10-2-3-12(8-11(10)9-17)16-6-4-13(14,15)5-7-16/h2-3,8,17H,4-7,9H2,1H3
InChIKeyVRDFWUCSFDDXBL-UHFFFAOYSA-N
XLogP2.72
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(4,4-difluoropiperidin-1-yl)-2-methylphenyl]methanol?
The IUPAC name of [5-(4,4-difluoropiperidin-1-yl)-2-methylphenyl]methanol (CID 91406045) is [5-(4,4-difluoropiperidin-1-yl)-2-methylphenyl]methanol.
What is the SMILES notation for [5-(4,4-difluoropiperidin-1-yl)-2-methylphenyl]methanol?
The canonical SMILES for [5-(4,4-difluoropiperidin-1-yl)-2-methylphenyl]methanol is Cc1ccc(N2CCC(F)(F)CC2)cc1CO.
What is the InChIKey of [5-(4,4-difluoropiperidin-1-yl)-2-methylphenyl]methanol?
The InChIKey is VRDFWUCSFDDXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO/c1-10-2-3-12(8-11(10)9-17)16-6-4-13(14,15)5-7-16/h2-3,8,17H,4-7,9H2,1H3.
What are the key properties of [5-(4,4-difluoropiperidin-1-yl)-2-methylphenyl]methanol?
[5-(4,4-difluoropiperidin-1-yl)-2-methylphenyl]methanol has a molecular weight of 241.28 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4,4-difluoropiperidin-1-yl)-2-methylphenyl]methanol is sourced from PubChem (CID 91406045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).