4-[2-[(2R,6S)-6-[2-[4-(2-fluoroethoxy)phenyl]ethyl]piperidin-2-yl]ethyl]phenol;hydrochloride

C23H31ClFNO2 — CID 127028851

IUPAC4-[2-[(2R,6S)-6-[2-[4-(2-fluoroethoxy)phenyl]ethyl]piperidin-2-yl]ethyl]phenol;hydrochloride
SMILESCl.Oc1ccc(CC[C@H]2CCC[C@@H](CCc3ccc(OCCF)cc3)N2)cc1
InChIInChI=1S/C23H30FNO2.ClH/c24-16-17-27-23-14-8-19(9-15-23)5-11-21-3-1-2-20(25-21)10-4-18-6-12-22(26)13-7-18;/h6-9,12-15,20-21,25-26H,1-5,10-11,16-17H2;1H/t20-,21+;/m1./s1
InChIKeyXTJAPFMQBHDCMC-BHDTVMLSSA-N
MW407.96 g/mol
LogP5.24
Rot. Bonds9

About 4-[2-[(2R,6S)-6-[2-[4-(2-fluoroethoxy)phenyl]ethyl]piperidin-2-yl]ethyl]phenol;hydrochloride

4-[2-[(2R,6S)-6-[2-[4-(2-fluoroethoxy)phenyl]ethyl]piperidin-2-yl]ethyl]phenol;hydrochloride (PubChem CID 127028851) has the molecular formula C23H31ClFNO2 and a molecular weight of 407.96 g/mol. Its IUPAC name is 4-[2-[(2R,6S)-6-[2-[4-(2-fluoroethoxy)phenyl]ethyl]piperidin-2-yl]ethyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-[2-[(2R,6S)-6-[2-[4-(2-fluoroethoxy)phenyl]ethyl]piperidin-2-yl]ethyl]phenol;hydrochloride
PubChem CID127028851
Molecular FormulaC23H31ClFNO2
Molecular Weight407.96 g/mol
Exact Mass407.20
IUPAC Name4-[2-[(2R,6S)-6-[2-[4-(2-fluoroethoxy)phenyl]ethyl]piperidin-2-yl]ethyl]phenol;hydrochloride
SMILESCl.Oc1ccc(CC[C@H]2CCC[C@@H](CCc3ccc(OCCF)cc3)N2)cc1
InChIInChI=1S/C23H30FNO2.ClH/c24-16-17-27-23-14-8-19(9-15-23)5-11-21-3-1-2-20(25-21)10-4-18-6-12-22(26)13-7-18;/h6-9,12-15,20-21,25-26H,1-5,10-11,16-17H2;1H/t20-,21+;/m1./s1
InChIKeyXTJAPFMQBHDCMC-BHDTVMLSSA-N
XLogP5.24
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.96
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R,6S)-6-[2-[4-(2-fluoroethoxy)phenyl]ethyl]piperidin-2-yl]ethyl]phenol;hydrochloride?
The IUPAC name of 4-[2-[(2R,6S)-6-[2-[4-(2-fluoroethoxy)phenyl]ethyl]piperidin-2-yl]ethyl]phenol;hydrochloride (CID 127028851) is 4-[2-[(2R,6S)-6-[2-[4-(2-fluoroethoxy)phenyl]ethyl]piperidin-2-yl]ethyl]phenol;hydrochloride.
What is the SMILES notation for 4-[2-[(2R,6S)-6-[2-[4-(2-fluoroethoxy)phenyl]ethyl]piperidin-2-yl]ethyl]phenol;hydrochloride?
The canonical SMILES for 4-[2-[(2R,6S)-6-[2-[4-(2-fluoroethoxy)phenyl]ethyl]piperidin-2-yl]ethyl]phenol;hydrochloride is Cl.Oc1ccc(CC[C@H]2CCC[C@@H](CCc3ccc(OCCF)cc3)N2)cc1.
What is the InChIKey of 4-[2-[(2R,6S)-6-[2-[4-(2-fluoroethoxy)phenyl]ethyl]piperidin-2-yl]ethyl]phenol;hydrochloride?
The InChIKey is XTJAPFMQBHDCMC-BHDTVMLSSA-N. The full InChI is InChI=1S/C23H30FNO2.ClH/c24-16-17-27-23-14-8-19(9-15-23)5-11-21-3-1-2-20(25-21)10-4-18-6-12-22(26)13-7-18;/h6-9,12-15,20-21,25-26H,1-5,10-11,16-17H2;1H/t20-,21+;/m1./s1.
What are the key properties of 4-[2-[(2R,6S)-6-[2-[4-(2-fluoroethoxy)phenyl]ethyl]piperidin-2-yl]ethyl]phenol;hydrochloride?
4-[2-[(2R,6S)-6-[2-[4-(2-fluoroethoxy)phenyl]ethyl]piperidin-2-yl]ethyl]phenol;hydrochloride has a molecular weight of 407.96 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R,6S)-6-[2-[4-(2-fluoroethoxy)phenyl]ethyl]piperidin-2-yl]ethyl]phenol;hydrochloride is sourced from PubChem (CID 127028851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).