4-(3-fluorophenyl)-1-(piperidin-4-ylmethoxy)cyclohexa-2,4-dien-1-ol;hydrochloride

C18H23ClFNO2 — CID 118125948

IUPAC4-(3-fluorophenyl)-1-(piperidin-4-ylmethoxy)cyclohexa-2,4-dien-1-ol;hydrochloride
SMILESCl.OC1(OCC2CCNCC2)C=CC(c2cccc(F)c2)=CC1
InChIInChI=1S/C18H22FNO2.ClH/c19-17-3-1-2-16(12-17)15-4-8-18(21,9-5-15)22-13-14-6-10-20-11-7-14;/h1-5,8,12,14,20-21H,6-7,9-11,13H2;1H
InChIKeyFYHFJYHNNFZTRJ-UHFFFAOYSA-N
MW339.84 g/mol
LogP3.30
Rot. Bonds4

About 4-(3-fluorophenyl)-1-(piperidin-4-ylmethoxy)cyclohexa-2,4-dien-1-ol;hydrochloride

4-(3-fluorophenyl)-1-(piperidin-4-ylmethoxy)cyclohexa-2,4-dien-1-ol;hydrochloride (PubChem CID 118125948) has the molecular formula C18H23ClFNO2 and a molecular weight of 339.84 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-1-(piperidin-4-ylmethoxy)cyclohexa-2,4-dien-1-ol;hydrochloride.

Molecular Properties

Compound Name4-(3-fluorophenyl)-1-(piperidin-4-ylmethoxy)cyclohexa-2,4-dien-1-ol;hydrochloride
PubChem CID118125948
Molecular FormulaC18H23ClFNO2
Molecular Weight339.84 g/mol
Exact Mass339.14
IUPAC Name4-(3-fluorophenyl)-1-(piperidin-4-ylmethoxy)cyclohexa-2,4-dien-1-ol;hydrochloride
SMILESCl.OC1(OCC2CCNCC2)C=CC(c2cccc(F)c2)=CC1
InChIInChI=1S/C18H22FNO2.ClH/c19-17-3-1-2-16(12-17)15-4-8-18(21,9-5-15)22-13-14-6-10-20-11-7-14;/h1-5,8,12,14,20-21H,6-7,9-11,13H2;1H
InChIKeyFYHFJYHNNFZTRJ-UHFFFAOYSA-N
XLogP3.30
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.84
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-1-(piperidin-4-ylmethoxy)cyclohexa-2,4-dien-1-ol;hydrochloride?
The IUPAC name of 4-(3-fluorophenyl)-1-(piperidin-4-ylmethoxy)cyclohexa-2,4-dien-1-ol;hydrochloride (CID 118125948) is 4-(3-fluorophenyl)-1-(piperidin-4-ylmethoxy)cyclohexa-2,4-dien-1-ol;hydrochloride.
What is the SMILES notation for 4-(3-fluorophenyl)-1-(piperidin-4-ylmethoxy)cyclohexa-2,4-dien-1-ol;hydrochloride?
The canonical SMILES for 4-(3-fluorophenyl)-1-(piperidin-4-ylmethoxy)cyclohexa-2,4-dien-1-ol;hydrochloride is Cl.OC1(OCC2CCNCC2)C=CC(c2cccc(F)c2)=CC1.
What is the InChIKey of 4-(3-fluorophenyl)-1-(piperidin-4-ylmethoxy)cyclohexa-2,4-dien-1-ol;hydrochloride?
The InChIKey is FYHFJYHNNFZTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO2.ClH/c19-17-3-1-2-16(12-17)15-4-8-18(21,9-5-15)22-13-14-6-10-20-11-7-14;/h1-5,8,12,14,20-21H,6-7,9-11,13H2;1H.
What are the key properties of 4-(3-fluorophenyl)-1-(piperidin-4-ylmethoxy)cyclohexa-2,4-dien-1-ol;hydrochloride?
4-(3-fluorophenyl)-1-(piperidin-4-ylmethoxy)cyclohexa-2,4-dien-1-ol;hydrochloride has a molecular weight of 339.84 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-1-(piperidin-4-ylmethoxy)cyclohexa-2,4-dien-1-ol;hydrochloride is sourced from PubChem (CID 118125948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).