3,6-difluoro-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol

C14H18F2N2O — CID 171300086

IUPAC3,6-difluoro-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
SMILESC=CC[C@H](c1c(F)ccc(F)c1O)N1CCNCC1
InChIInChI=1S/C14H18F2N2O/c1-2-3-12(18-8-6-17-7-9-18)13-10(15)4-5-11(16)14(13)19/h2,4-5,12,17,19H,1,3,6-9H2/t12-/m1/s1
InChIKeyCXZWRSPCWYVRMF-GFCCVEGCSA-N
MW268.31 g/mol
LogP2.19
Rot. Bonds4

About 3,6-difluoro-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol

3,6-difluoro-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol (PubChem CID 171300086) has the molecular formula C14H18F2N2O and a molecular weight of 268.31 g/mol. Its IUPAC name is 3,6-difluoro-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol.

Molecular Properties

Compound Name3,6-difluoro-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
PubChem CID171300086
Molecular FormulaC14H18F2N2O
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name3,6-difluoro-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
SMILESC=CC[C@H](c1c(F)ccc(F)c1O)N1CCNCC1
InChIInChI=1S/C14H18F2N2O/c1-2-3-12(18-8-6-17-7-9-18)13-10(15)4-5-11(16)14(13)19/h2,4-5,12,17,19H,1,3,6-9H2/t12-/m1/s1
InChIKeyCXZWRSPCWYVRMF-GFCCVEGCSA-N
XLogP2.19
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300886
6-bromo-3-fluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171297968
3,6-difluoro-2-[(1R)-1-piperazin-1-ylpropyl]phenol
CID 171300076
1-[(1R)-1-(2,6-difluorophenyl)but-3-enyl]piperazine;hydrochloride
CID 171169529
2,3-difluoro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300046
1-[(1R)-1-(2,6-difluoro-3-methylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171293015
6-chloro-3-fluoro-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171302070
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)but-3-enyl]piperazine;hydrochloride
CID 171166503
3,5-difluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171297648
1-[(1S)-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;hydrochloride
CID 171164612
3-fluoro-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;hydrochloride
CID 171168332
3-fluoro-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171285915

Frequently Asked Questions

What is the IUPAC name of 3,6-difluoro-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol?
The IUPAC name of 3,6-difluoro-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol (CID 171300086) is 3,6-difluoro-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol.
What is the SMILES notation for 3,6-difluoro-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol?
The canonical SMILES for 3,6-difluoro-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol is C=CC[C@H](c1c(F)ccc(F)c1O)N1CCNCC1.
What is the InChIKey of 3,6-difluoro-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol?
The InChIKey is CXZWRSPCWYVRMF-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18F2N2O/c1-2-3-12(18-8-6-17-7-9-18)13-10(15)4-5-11(16)14(13)19/h2,4-5,12,17,19H,1,3,6-9H2/t12-/m1/s1.
What are the key properties of 3,6-difluoro-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol?
3,6-difluoro-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol has a molecular weight of 268.31 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-difluoro-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol is sourced from PubChem (CID 171300086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).