2,3-difluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol

C15H22F2N2O — CID 171297587

IUPAC2,3-difluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
SMILESCC(C)C[C@@H](c1ccc(F)c(F)c1O)N1CCNCC1
InChIInChI=1S/C15H22F2N2O/c1-10(2)9-13(19-7-5-18-6-8-19)11-3-4-12(16)14(17)15(11)20/h3-4,10,13,18,20H,5-9H2,1-2H3/t13-/m0/s1
InChIKeyFEQGVCVKCVEIBO-ZDUSSCGKSA-N
MW284.35 g/mol
LogP2.66
Rot. Bonds4

About 2,3-difluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol

2,3-difluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol (PubChem CID 171297587) has the molecular formula C15H22F2N2O and a molecular weight of 284.35 g/mol. Its IUPAC name is 2,3-difluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol.

Molecular Properties

Compound Name2,3-difluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
PubChem CID171297587
Molecular FormulaC15H22F2N2O
Molecular Weight284.35 g/mol
Exact Mass284.17
IUPAC Name2,3-difluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
SMILESCC(C)C[C@@H](c1ccc(F)c(F)c1O)N1CCNCC1
InChIInChI=1S/C15H22F2N2O/c1-10(2)9-13(19-7-5-18-6-8-19)11-3-4-12(16)14(17)15(11)20/h3-4,10,13,18,20H,5-9H2,1-2H3/t13-/m0/s1
InChIKeyFEQGVCVKCVEIBO-ZDUSSCGKSA-N
XLogP2.66
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300046
2-fluoro-4-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171298227
1-[(1S)-1-(2-fluoro-5-iodophenyl)-3-methylbutyl]piperazine
CID 171167786
1-[(1R)-1-(5-chloro-2-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171169098
2-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171281836
4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171162803
2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171274668
2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171298308
3-methyl-6-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-2-nitrophenol
CID 171301666
1-[(1S)-1-(4-chloro-2-methylphenyl)-3-methylbutyl]piperazine
CID 171281403
4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride
CID 171274045
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171170650

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol?
The IUPAC name of 2,3-difluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol (CID 171297587) is 2,3-difluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol.
What is the SMILES notation for 2,3-difluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol?
The canonical SMILES for 2,3-difluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol is CC(C)C[C@@H](c1ccc(F)c(F)c1O)N1CCNCC1.
What is the InChIKey of 2,3-difluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol?
The InChIKey is FEQGVCVKCVEIBO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22F2N2O/c1-10(2)9-13(19-7-5-18-6-8-19)11-3-4-12(16)14(17)15(11)20/h3-4,10,13,18,20H,5-9H2,1-2H3/t13-/m0/s1.
What are the key properties of 2,3-difluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol?
2,3-difluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol has a molecular weight of 284.35 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol is sourced from PubChem (CID 171297587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).