2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-4-(trifluoromethoxy)phenol

C16H21F3N2O2 — CID 171280512

IUPAC2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-4-(trifluoromethoxy)phenol
SMILESC=C(C)C[C@@H](c1cc(OC(F)(F)F)ccc1O)N1CCNCC1
InChIInChI=1S/C16H21F3N2O2/c1-11(2)9-14(21-7-5-20-6-8-21)13-10-12(3-4-15(13)22)23-16(17,18)19/h3-4,10,14,20,22H,1,5-9H2,2H3/t14-/m0/s1
InChIKeyLNUNQIOCRXQQQQ-AWEZNQCLSA-N
MW330.35 g/mol
LogP3.20
Rot. Bonds5

About 2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-4-(trifluoromethoxy)phenol

2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-4-(trifluoromethoxy)phenol (PubChem CID 171280512) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-4-(trifluoromethoxy)phenol.

Molecular Properties

Compound Name2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-4-(trifluoromethoxy)phenol
PubChem CID171280512
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Name2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-4-(trifluoromethoxy)phenol
SMILESC=C(C)C[C@@H](c1cc(OC(F)(F)F)ccc1O)N1CCNCC1
InChIInChI=1S/C16H21F3N2O2/c1-11(2)9-14(21-7-5-20-6-8-21)13-10-12(3-4-15(13)22)23-16(17,18)19/h3-4,10,14,20,22H,1,5-9H2,2H3/t14-/m0/s1
InChIKeyLNUNQIOCRXQQQQ-AWEZNQCLSA-N
XLogP3.20
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.20
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-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol
CID 171182033
2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-4-(trifluoromethoxy)phenol;dihydrochloride
CID 171293130
2-[(1S)-1-piperazin-1-ylpent-4-enyl]-4-(trifluoromethoxy)phenol;dihydrochloride
CID 171280511
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171166664
1-[(1R)-3-methyl-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine
CID 171293108
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171285748
4-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171288282
1-[(1S)-3-methyl-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171280487
2-[(1R)-1-piperazin-1-ylhept-6-enyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171172155
4-bromo-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171272893
4-[(2-methylpropan-2-yl)oxy]-2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
CID 171167421
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171279401

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-4-(trifluoromethoxy)phenol?
The IUPAC name of 2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-4-(trifluoromethoxy)phenol (CID 171280512) is 2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-4-(trifluoromethoxy)phenol.
What is the SMILES notation for 2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-4-(trifluoromethoxy)phenol?
The canonical SMILES for 2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-4-(trifluoromethoxy)phenol is C=C(C)C[C@@H](c1cc(OC(F)(F)F)ccc1O)N1CCNCC1.
What is the InChIKey of 2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-4-(trifluoromethoxy)phenol?
The InChIKey is LNUNQIOCRXQQQQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-11(2)9-14(21-7-5-20-6-8-21)13-10-12(3-4-15(13)22)23-16(17,18)19/h3-4,10,14,20,22H,1,5-9H2,2H3/t14-/m0/s1.
What are the key properties of 2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-4-(trifluoromethoxy)phenol?
2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-4-(trifluoromethoxy)phenol has a molecular weight of 330.35 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-4-(trifluoromethoxy)phenol is sourced from PubChem (CID 171280512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).