2-[4-[(3-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol

C18H27FN2O — CID 45221119

IUPAC2-[4-[(3-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
SMILESCC(C)=CCN1CCN(Cc2cccc(F)c2)CC1CCO
InChIInChI=1S/C18H27FN2O/c1-15(2)6-8-21-10-9-20(14-18(21)7-11-22)13-16-4-3-5-17(19)12-16/h3-6,12,18,22H,7-11,13-14H2,1-2H3
InChIKeyMXCHYZWODQHCJW-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.66
Rot. Bonds6

About 2-[4-[(3-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol

2-[4-[(3-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol (PubChem CID 45221119) has the molecular formula C18H27FN2O and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-[4-[(3-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(3-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
PubChem CID45221119
Molecular FormulaC18H27FN2O
Molecular Weight306.43 g/mol
Exact Mass306.21
IUPAC Name2-[4-[(3-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
SMILESCC(C)=CCN1CCN(Cc2cccc(F)c2)CC1CCO
InChIInChI=1S/C18H27FN2O/c1-15(2)6-8-21-10-9-20(14-18(21)7-11-22)13-16-4-3-5-17(19)12-16/h3-6,12,18,22H,7-11,13-14H2,1-2H3
InChIKeyMXCHYZWODQHCJW-UHFFFAOYSA-N
XLogP2.66
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.66
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

2-[(2S)-4-[(3,5-difluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 29029362
1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]phenyl]ethanone
CID 30722188
2-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 45226674
2-[(2S)-1-(3-methylbut-2-enyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol
CID 51627016
2-[4-[(3-fluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 45193258
2-[(2R)-4-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 98558879
2-[(2S)-4-[(5-ethylfuran-2-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 28739225
3-[(2S)-4-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]propan-1-ol
CID 90666135
2-[(2R)-4-(isoquinolin-5-ylmethyl)-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 98570930
1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]phenyl]ethanone
CID 29029320
1-[3-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]ethanone
CID 93233365
2-[4-[(1-methylbenzimidazol-2-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 45246655

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-[(3-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol (CID 45221119) is 2-[4-[(3-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-[(3-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-[(3-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol is CC(C)=CCN1CCN(Cc2cccc(F)c2)CC1CCO.
What is the InChIKey of 2-[4-[(3-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol?
The InChIKey is MXCHYZWODQHCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O/c1-15(2)6-8-21-10-9-20(14-18(21)7-11-22)13-16-4-3-5-17(19)12-16/h3-6,12,18,22H,7-11,13-14H2,1-2H3.
What are the key properties of 2-[4-[(3-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol?
2-[4-[(3-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol has a molecular weight of 306.43 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol is sourced from PubChem (CID 45221119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).