4-(3-fluoro-1-methylidenepiperidin-1-ium-4-yl)phenol

C12H15FNO+ — CID 123906252

IUPAC4-(3-fluoro-1-methylidenepiperidin-1-ium-4-yl)phenol
SMILESC=[N+]1CCC(c2ccc(O)cc2)C(F)C1
InChIInChI=1S/C12H14FNO/c1-14-7-6-11(12(13)8-14)9-2-4-10(15)5-3-9/h2-5,11-12H,1,6-8H2/p+1
InChIKeyJQCIMKNZYOWYHY-UHFFFAOYSA-O
MW208.26 g/mol
LogP1.93
Rot. Bonds1

About 4-(3-fluoro-1-methylidenepiperidin-1-ium-4-yl)phenol

4-(3-fluoro-1-methylidenepiperidin-1-ium-4-yl)phenol (PubChem CID 123906252) has the molecular formula C12H15FNO+ and a molecular weight of 208.26 g/mol. Its IUPAC name is 4-(3-fluoro-1-methylidenepiperidin-1-ium-4-yl)phenol.

Molecular Properties

Compound Name4-(3-fluoro-1-methylidenepiperidin-1-ium-4-yl)phenol
PubChem CID123906252
Molecular FormulaC12H15FNO+
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name4-(3-fluoro-1-methylidenepiperidin-1-ium-4-yl)phenol
SMILESC=[N+]1CCC(c2ccc(O)cc2)C(F)C1
InChIInChI=1S/C12H14FNO/c1-14-7-6-11(12(13)8-14)9-2-4-10(15)5-3-9/h2-5,11-12H,1,6-8H2/p+1
InChIKeyJQCIMKNZYOWYHY-UHFFFAOYSA-O
XLogP1.93
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-1-methylidenepiperidin-1-ium-4-yl)phenol?
The IUPAC name of 4-(3-fluoro-1-methylidenepiperidin-1-ium-4-yl)phenol (CID 123906252) is 4-(3-fluoro-1-methylidenepiperidin-1-ium-4-yl)phenol.
What is the SMILES notation for 4-(3-fluoro-1-methylidenepiperidin-1-ium-4-yl)phenol?
The canonical SMILES for 4-(3-fluoro-1-methylidenepiperidin-1-ium-4-yl)phenol is C=[N+]1CCC(c2ccc(O)cc2)C(F)C1.
What is the InChIKey of 4-(3-fluoro-1-methylidenepiperidin-1-ium-4-yl)phenol?
The InChIKey is JQCIMKNZYOWYHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14FNO/c1-14-7-6-11(12(13)8-14)9-2-4-10(15)5-3-9/h2-5,11-12H,1,6-8H2/p+1.
What are the key properties of 4-(3-fluoro-1-methylidenepiperidin-1-ium-4-yl)phenol?
4-(3-fluoro-1-methylidenepiperidin-1-ium-4-yl)phenol has a molecular weight of 208.26 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-1-methylidenepiperidin-1-ium-4-yl)phenol is sourced from PubChem (CID 123906252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).