2-[(1S)-1-piperazin-1-ylpent-4-enyl]-4-(trifluoromethoxy)phenol;dihydrochloride

C16H23Cl2F3N2O2 — CID 171280511

IUPAC2-[(1S)-1-piperazin-1-ylpent-4-enyl]-4-(trifluoromethoxy)phenol;dihydrochloride
SMILESC=CCC[C@@H](c1cc(OC(F)(F)F)ccc1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H21F3N2O2.2ClH/c1-2-3-4-14(21-9-7-20-8-10-21)13-11-12(5-6-15(13)22)23-16(17,18)19;;/h2,5-6,11,14,20,22H,1,3-4,7-10H2;2*1H/t14-;;/m0../s1
InChIKeyXPQWWSQSUBVMNE-UTLKBRERSA-N
MW403.27 g/mol
LogP4.05
Rot. Bonds6

About 2-[(1S)-1-piperazin-1-ylpent-4-enyl]-4-(trifluoromethoxy)phenol;dihydrochloride

2-[(1S)-1-piperazin-1-ylpent-4-enyl]-4-(trifluoromethoxy)phenol;dihydrochloride (PubChem CID 171280511) has the molecular formula C16H23Cl2F3N2O2 and a molecular weight of 403.27 g/mol. Its IUPAC name is 2-[(1S)-1-piperazin-1-ylpent-4-enyl]-4-(trifluoromethoxy)phenol;dihydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-piperazin-1-ylpent-4-enyl]-4-(trifluoromethoxy)phenol;dihydrochloride
PubChem CID171280511
Molecular FormulaC16H23Cl2F3N2O2
Molecular Weight403.27 g/mol
Exact Mass402.11
IUPAC Name2-[(1S)-1-piperazin-1-ylpent-4-enyl]-4-(trifluoromethoxy)phenol;dihydrochloride
SMILESC=CCC[C@@H](c1cc(OC(F)(F)F)ccc1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H21F3N2O2.2ClH/c1-2-3-4-14(21-9-7-20-8-10-21)13-11-12(5-6-15(13)22)23-16(17,18)19;;/h2,5-6,11,14,20,22H,1,3-4,7-10H2;2*1H/t14-;;/m0../s1
InChIKeyXPQWWSQSUBVMNE-UTLKBRERSA-N
XLogP4.05
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1-piperazin-1-ylhept-6-enyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171172155
4-methoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171275916
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol
CID 171182033
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171166664
2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-4-(trifluoromethoxy)phenol;dihydrochloride
CID 171293130
2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-4-(trifluoromethoxy)phenol
CID 171280512
1-[(1R)-1-[4-(trifluoromethoxy)phenyl]pent-4-enyl]piperazine
CID 171291836
1-[(1S)-1-[4-(trifluoromethoxy)phenyl]pent-4-enyl]piperazine
CID 171279214
4-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171272892
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]pent-4-enyl]piperazine;dihydrochloride
CID 171279399
4-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile
CID 171298551
2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171274672

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-piperazin-1-ylpent-4-enyl]-4-(trifluoromethoxy)phenol;dihydrochloride?
The IUPAC name of 2-[(1S)-1-piperazin-1-ylpent-4-enyl]-4-(trifluoromethoxy)phenol;dihydrochloride (CID 171280511) is 2-[(1S)-1-piperazin-1-ylpent-4-enyl]-4-(trifluoromethoxy)phenol;dihydrochloride.
What is the SMILES notation for 2-[(1S)-1-piperazin-1-ylpent-4-enyl]-4-(trifluoromethoxy)phenol;dihydrochloride?
The canonical SMILES for 2-[(1S)-1-piperazin-1-ylpent-4-enyl]-4-(trifluoromethoxy)phenol;dihydrochloride is C=CCC[C@@H](c1cc(OC(F)(F)F)ccc1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-[(1S)-1-piperazin-1-ylpent-4-enyl]-4-(trifluoromethoxy)phenol;dihydrochloride?
The InChIKey is XPQWWSQSUBVMNE-UTLKBRERSA-N. The full InChI is InChI=1S/C16H21F3N2O2.2ClH/c1-2-3-4-14(21-9-7-20-8-10-21)13-11-12(5-6-15(13)22)23-16(17,18)19;;/h2,5-6,11,14,20,22H,1,3-4,7-10H2;2*1H/t14-;;/m0../s1.
What are the key properties of 2-[(1S)-1-piperazin-1-ylpent-4-enyl]-4-(trifluoromethoxy)phenol;dihydrochloride?
2-[(1S)-1-piperazin-1-ylpent-4-enyl]-4-(trifluoromethoxy)phenol;dihydrochloride has a molecular weight of 403.27 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-piperazin-1-ylpent-4-enyl]-4-(trifluoromethoxy)phenol;dihydrochloride is sourced from PubChem (CID 171280511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).