[(2R)-1-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride

C21H23ClF3NO — CID 162663938

IUPAC[(2R)-1-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride
SMILESCl.OC[C@H]1CCCN1Cc1ccc(/C=C/c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H22F3NO.ClH/c22-21(23,24)19-4-1-3-17(13-19)9-6-16-7-10-18(11-8-16)14-25-12-2-5-20(25)15-26;/h1,3-4,6-11,13,20,26H,2,5,12,14-15H2;1H/b9-6+;/t20-;/m1./s1
InChIKeyPTEZUOBYIYVMAG-BXUUGTGLSA-N
MW397.87 g/mol
LogP5.25
Rot. Bonds5

About [(2R)-1-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride

[(2R)-1-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride (PubChem CID 162663938) has the molecular formula C21H23ClF3NO and a molecular weight of 397.87 g/mol. Its IUPAC name is [(2R)-1-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[(2R)-1-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride
PubChem CID162663938
Molecular FormulaC21H23ClF3NO
Molecular Weight397.87 g/mol
Exact Mass397.14
IUPAC Name[(2R)-1-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride
SMILESCl.OC[C@H]1CCCN1Cc1ccc(/C=C/c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H22F3NO.ClH/c22-21(23,24)19-4-1-3-17(13-19)9-6-16-7-10-18(11-8-16)14-25-12-2-5-20(25)15-26;/h1,3-4,6-11,13,20,26H,2,5,12,14-15H2;1H/b9-6+;/t20-;/m1./s1
InChIKeyPTEZUOBYIYVMAG-BXUUGTGLSA-N
XLogP5.25
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.87
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride?
The IUPAC name of [(2R)-1-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride (CID 162663938) is [(2R)-1-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride.
What is the SMILES notation for [(2R)-1-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride?
The canonical SMILES for [(2R)-1-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride is Cl.OC[C@H]1CCCN1Cc1ccc(/C=C/c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [(2R)-1-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride?
The InChIKey is PTEZUOBYIYVMAG-BXUUGTGLSA-N. The full InChI is InChI=1S/C21H22F3NO.ClH/c22-21(23,24)19-4-1-3-17(13-19)9-6-16-7-10-18(11-8-16)14-25-12-2-5-20(25)15-26;/h1,3-4,6-11,13,20,26H,2,5,12,14-15H2;1H/b9-6+;/t20-;/m1./s1.
What are the key properties of [(2R)-1-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride?
[(2R)-1-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride has a molecular weight of 397.87 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride is sourced from PubChem (CID 162663938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).