4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol

C15H23FN2O — CID 171162803

IUPAC4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
SMILESCC(C)C[C@@H](c1cc(F)ccc1O)N1CCNCC1
InChIInChI=1S/C15H23FN2O/c1-11(2)9-14(18-7-5-17-6-8-18)13-10-12(16)3-4-15(13)19/h3-4,10-11,14,17,19H,5-9H2,1-2H3/t14-/m0/s1
InChIKeyXXUMBMJFSIPSTM-AWEZNQCLSA-N
MW266.36 g/mol
LogP2.52
Rot. Bonds4

About 4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol

4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol (PubChem CID 171162803) has the molecular formula C15H23FN2O and a molecular weight of 266.36 g/mol. Its IUPAC name is 4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
PubChem CID171162803
Molecular FormulaC15H23FN2O
Molecular Weight266.36 g/mol
Exact Mass266.18
IUPAC Name4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
SMILESCC(C)C[C@@H](c1cc(F)ccc1O)N1CCNCC1
InChIInChI=1S/C15H23FN2O/c1-11(2)9-14(18-7-5-17-6-8-18)13-10-12(16)3-4-15(13)19/h3-4,10-11,14,17,19H,5-9H2,1-2H3/t14-/m0/s1
InChIKeyXXUMBMJFSIPSTM-AWEZNQCLSA-N
XLogP2.52
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.52
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-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,4-diol;dihydrochloride
CID 171287437
4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171285515
1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171288505
4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171285516
4-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile
CID 171301026
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171285748
2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171274668
1-[(1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171170121
4-fluoro-2-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171303318
1-[(1R)-1-(2-bromo-4-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171287501
2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-4-(trifluoromethoxy)phenol;dihydrochloride
CID 171293130
2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol
CID 171178775

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol?
The IUPAC name of 4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol (CID 171162803) is 4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol.
What is the SMILES notation for 4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol?
The canonical SMILES for 4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol is CC(C)C[C@@H](c1cc(F)ccc1O)N1CCNCC1.
What is the InChIKey of 4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol?
The InChIKey is XXUMBMJFSIPSTM-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H23FN2O/c1-11(2)9-14(18-7-5-17-6-8-18)13-10-12(16)3-4-15(13)19/h3-4,10-11,14,17,19H,5-9H2,1-2H3/t14-/m0/s1.
What are the key properties of 4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol?
4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol has a molecular weight of 266.36 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol is sourced from PubChem (CID 171162803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).