2-[(2S)-4-[(3,5-difluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol

C18H26F2N2O — CID 29029362

IUPAC2-[(2S)-4-[(3,5-difluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
SMILESCC(C)=CCN1CCN(Cc2cc(F)cc(F)c2)C[C@@H]1CCO
InChIInChI=1S/C18H26F2N2O/c1-14(2)3-5-22-7-6-21(13-18(22)4-8-23)12-15-9-16(19)11-17(20)10-15/h3,9-11,18,23H,4-8,12-13H2,1-2H3/t18-/m0/s1
InChIKeyQDHNHOMGQAWQBA-SFHVURJKSA-N
MW324.42 g/mol
LogP2.80
Rot. Bonds6

About 2-[(2S)-4-[(3,5-difluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol

2-[(2S)-4-[(3,5-difluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol (PubChem CID 29029362) has the molecular formula C18H26F2N2O and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-[(2S)-4-[(3,5-difluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-4-[(3,5-difluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
PubChem CID29029362
Molecular FormulaC18H26F2N2O
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name2-[(2S)-4-[(3,5-difluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
SMILESCC(C)=CCN1CCN(Cc2cc(F)cc(F)c2)C[C@@H]1CCO
InChIInChI=1S/C18H26F2N2O/c1-14(2)3-5-22-7-6-21(13-18(22)4-8-23)12-15-9-16(19)11-17(20)10-15/h3,9-11,18,23H,4-8,12-13H2,1-2H3/t18-/m0/s1
InChIKeyQDHNHOMGQAWQBA-SFHVURJKSA-N
XLogP2.80
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.80
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-[4-[(3-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 45221119
2-[(2S)-1-(3-methylbut-2-enyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol
CID 51627016
1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]phenyl]ethanone
CID 30722188
2-[(2R)-1-(cyclohexylmethyl)-4-[(3,5-difluorophenyl)methyl]piperazin-2-yl]ethanol
CID 29087603
2-[(2R)-4-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 98558879
2-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 45226674
2-[(2S)-4-[(5-ethylfuran-2-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 28739225
2-[4-[(3,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 45178650
3-[(2S)-4-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]propan-1-ol
CID 90666135
2-[1-(3-methylbut-2-enyl)-4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]piperazin-2-yl]ethanol
CID 45244168
2-[1-(3-methylbut-2-enyl)-4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperazin-2-yl]ethanol
CID 45197047
4-[[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 45177405

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[(3,5-difluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-4-[(3,5-difluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol (CID 29029362) is 2-[(2S)-4-[(3,5-difluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-4-[(3,5-difluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-4-[(3,5-difluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol is CC(C)=CCN1CCN(Cc2cc(F)cc(F)c2)C[C@@H]1CCO.
What is the InChIKey of 2-[(2S)-4-[(3,5-difluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol?
The InChIKey is QDHNHOMGQAWQBA-SFHVURJKSA-N. The full InChI is InChI=1S/C18H26F2N2O/c1-14(2)3-5-22-7-6-21(13-18(22)4-8-23)12-15-9-16(19)11-17(20)10-15/h3,9-11,18,23H,4-8,12-13H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-[(2S)-4-[(3,5-difluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol?
2-[(2S)-4-[(3,5-difluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol has a molecular weight of 324.42 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[(3,5-difluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol is sourced from PubChem (CID 29029362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).