3-[(2-fluorophenyl)methyl]-1-[2-(3-methyl-4-phenylmethoxyphenoxy)ethyl]pyrrolidine;hydrochloride

C27H31ClFNO2 — CID 70072153

IUPAC3-[(2-fluorophenyl)methyl]-1-[2-(3-methyl-4-phenylmethoxyphenoxy)ethyl]pyrrolidine;hydrochloride
SMILESCc1cc(OCCN2CCC(Cc3ccccc3F)C2)ccc1OCc1ccccc1.Cl
InChIInChI=1S/C27H30FNO2.ClH/c1-21-17-25(11-12-27(21)31-20-22-7-3-2-4-8-22)30-16-15-29-14-13-23(19-29)18-24-9-5-6-10-26(24)28;/h2-12,17,23H,13-16,18-20H2,1H3;1H
InChIKeyUJFHCCDAXJXJIK-UHFFFAOYSA-N
MW456.00 g/mol
LogP6.08
Rot. Bonds9

About 3-[(2-fluorophenyl)methyl]-1-[2-(3-methyl-4-phenylmethoxyphenoxy)ethyl]pyrrolidine;hydrochloride

3-[(2-fluorophenyl)methyl]-1-[2-(3-methyl-4-phenylmethoxyphenoxy)ethyl]pyrrolidine;hydrochloride (PubChem CID 70072153) has the molecular formula C27H31ClFNO2 and a molecular weight of 456.00 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-1-[2-(3-methyl-4-phenylmethoxyphenoxy)ethyl]pyrrolidine;hydrochloride.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-1-[2-(3-methyl-4-phenylmethoxyphenoxy)ethyl]pyrrolidine;hydrochloride
PubChem CID70072153
Molecular FormulaC27H31ClFNO2
Molecular Weight456.00 g/mol
Exact Mass455.20
IUPAC Name3-[(2-fluorophenyl)methyl]-1-[2-(3-methyl-4-phenylmethoxyphenoxy)ethyl]pyrrolidine;hydrochloride
SMILESCc1cc(OCCN2CCC(Cc3ccccc3F)C2)ccc1OCc1ccccc1.Cl
InChIInChI=1S/C27H30FNO2.ClH/c1-21-17-25(11-12-27(21)31-20-22-7-3-2-4-8-22)30-16-15-29-14-13-23(19-29)18-24-9-5-6-10-26(24)28;/h2-12,17,23H,13-16,18-20H2,1H3;1H
InChIKeyUJFHCCDAXJXJIK-UHFFFAOYSA-N
XLogP6.08
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.00
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-1-[2-(3-methyl-4-phenylmethoxyphenoxy)ethyl]pyrrolidine;hydrochloride?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-1-[2-(3-methyl-4-phenylmethoxyphenoxy)ethyl]pyrrolidine;hydrochloride (CID 70072153) is 3-[(2-fluorophenyl)methyl]-1-[2-(3-methyl-4-phenylmethoxyphenoxy)ethyl]pyrrolidine;hydrochloride.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-1-[2-(3-methyl-4-phenylmethoxyphenoxy)ethyl]pyrrolidine;hydrochloride?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-1-[2-(3-methyl-4-phenylmethoxyphenoxy)ethyl]pyrrolidine;hydrochloride is Cc1cc(OCCN2CCC(Cc3ccccc3F)C2)ccc1OCc1ccccc1.Cl.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-1-[2-(3-methyl-4-phenylmethoxyphenoxy)ethyl]pyrrolidine;hydrochloride?
The InChIKey is UJFHCCDAXJXJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO2.ClH/c1-21-17-25(11-12-27(21)31-20-22-7-3-2-4-8-22)30-16-15-29-14-13-23(19-29)18-24-9-5-6-10-26(24)28;/h2-12,17,23H,13-16,18-20H2,1H3;1H.
What are the key properties of 3-[(2-fluorophenyl)methyl]-1-[2-(3-methyl-4-phenylmethoxyphenoxy)ethyl]pyrrolidine;hydrochloride?
3-[(2-fluorophenyl)methyl]-1-[2-(3-methyl-4-phenylmethoxyphenoxy)ethyl]pyrrolidine;hydrochloride has a molecular weight of 456.00 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-1-[2-(3-methyl-4-phenylmethoxyphenoxy)ethyl]pyrrolidine;hydrochloride is sourced from PubChem (CID 70072153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).