3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol

C15H21FN2O — CID 171300886

IUPAC3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
SMILESC=CC[C@H](c1c(F)ccc(C)c1O)N1CCNCC1
InChIInChI=1S/C15H21FN2O/c1-3-4-13(18-9-7-17-8-10-18)14-12(16)6-5-11(2)15(14)19/h3,5-6,13,17,19H,1,4,7-10H2,2H3/t13-/m1/s1
InChIKeyCLDPRVUGYIHIQK-CYBMUJFWSA-N
MW264.34 g/mol
LogP2.36
Rot. Bonds4

About 3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol

3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol (PubChem CID 171300886) has the molecular formula C15H21FN2O and a molecular weight of 264.34 g/mol. Its IUPAC name is 3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol.

Molecular Properties

Compound Name3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
PubChem CID171300886
Molecular FormulaC15H21FN2O
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
SMILESC=CC[C@H](c1c(F)ccc(C)c1O)N1CCNCC1
InChIInChI=1S/C15H21FN2O/c1-3-4-13(18-9-7-17-8-10-18)14-12(16)6-5-11(2)15(14)19/h3,5-6,13,17,19H,1,4,7-10H2,2H3/t13-/m1/s1
InChIKeyCLDPRVUGYIHIQK-CYBMUJFWSA-N
XLogP2.36
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 52.36
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

3,6-difluoro-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300086
1-[(1R)-1-(2,6-difluoro-3-methylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171293015
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)but-3-enyl]piperazine;hydrochloride
CID 171166503
6-bromo-3-fluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171297968
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
3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171300875
3,5-dimethyl-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171285570
1-[(1S)-1-(3-fluoro-4-methylphenyl)but-3-enyl]piperazine;hydrochloride
CID 171164286
1-[(1R)-1-(2,6-difluoro-3-methylphenyl)pent-4-enyl]piperazine
CID 171293030
2,6-dimethyl-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171290259
3-fluoro-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171298401

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol?
The IUPAC name of 3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol (CID 171300886) is 3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol.
What is the SMILES notation for 3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol?
The canonical SMILES for 3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol is C=CC[C@H](c1c(F)ccc(C)c1O)N1CCNCC1.
What is the InChIKey of 3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol?
The InChIKey is CLDPRVUGYIHIQK-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21FN2O/c1-3-4-13(18-9-7-17-8-10-18)14-12(16)6-5-11(2)15(14)19/h3,5-6,13,17,19H,1,4,7-10H2,2H3/t13-/m1/s1.
What are the key properties of 3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol?
3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol has a molecular weight of 264.34 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol is sourced from PubChem (CID 171300886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).