4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-en-1-ol

C21H25FN2O — CID 91533912

IUPAC4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-en-1-ol
SMILESOCC=CCN1CCN([C@H](c2ccccc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H25FN2O/c22-20-10-8-19(9-11-20)21(18-6-2-1-3-7-18)24-15-13-23(14-16-24)12-4-5-17-25/h1-11,21,25H,12-17H2/t21-/m1/s1
InChIKeyJRWPXIVESNWCOI-OAQYLSRUSA-N
MW340.44 g/mol
LogP3.08
Rot. Bonds6

About 4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-en-1-ol

4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-en-1-ol (PubChem CID 91533912) has the molecular formula C21H25FN2O and a molecular weight of 340.44 g/mol. Its IUPAC name is 4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-en-1-ol.

Molecular Properties

Compound Name4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-en-1-ol
PubChem CID91533912
Molecular FormulaC21H25FN2O
Molecular Weight340.44 g/mol
Exact Mass340.20
IUPAC Name4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-en-1-ol
SMILESOCC=CCN1CCN([C@H](c2ccccc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H25FN2O/c22-20-10-8-19(9-11-20)21(18-6-2-1-3-7-18)24-15-13-23(14-16-24)12-4-5-17-25/h1-11,21,25H,12-17H2/t21-/m1/s1
InChIKeyJRWPXIVESNWCOI-OAQYLSRUSA-N
XLogP3.08
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-en-1-ol
CID 66917960
(E)-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-en-1-ol
CID 66918222
2-[4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoxy]acetic acid
CID 90898771
1-[(4-fluorophenyl)-(4-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 59781381
1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;dihydrochloride
CID 6444556
2-[(E)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-1-enyl]-N,N-diethylaniline
CID 67933536
1-[(4-fluorophenyl)-phenylmethyl]-4-methylpiperazine
CID 67474730
1-benzhydryl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;dihydrochloride
CID 19849738
methyl 2-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate;dihydrochloride
CID 66917950
1-benzhydryl-4-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine
CID 14947206
1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;2-carbamimidoyl-1,1-dimethylguanidine
CID 176541468
1-[bis(4-fluorophenyl)methyl]-4-[3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 3025637

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-en-1-ol?
The IUPAC name of 4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-en-1-ol (CID 91533912) is 4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-en-1-ol.
What is the SMILES notation for 4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-en-1-ol?
The canonical SMILES for 4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-en-1-ol is OCC=CCN1CCN([C@H](c2ccccc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-en-1-ol?
The InChIKey is JRWPXIVESNWCOI-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H25FN2O/c22-20-10-8-19(9-11-20)21(18-6-2-1-3-7-18)24-15-13-23(14-16-24)12-4-5-17-25/h1-11,21,25H,12-17H2/t21-/m1/s1.
What are the key properties of 4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-en-1-ol?
4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-en-1-ol has a molecular weight of 340.44 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-en-1-ol is sourced from PubChem (CID 91533912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).