2-fluoro-4-methyl-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol

C16H23FN2O — CID 171298231

IUPAC2-fluoro-4-methyl-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol
SMILESC=CCC[C@@H](c1cc(C)cc(F)c1O)N1CCNCC1
InChIInChI=1S/C16H23FN2O/c1-3-4-5-15(19-8-6-18-7-9-19)13-10-12(2)11-14(17)16(13)20/h3,10-11,15,18,20H,1,4-9H2,2H3/t15-/m0/s1
InChIKeyMXLRYQRIQDXTSA-HNNXBMFYSA-N
MW278.37 g/mol
LogP2.75
Rot. Bonds5

About 2-fluoro-4-methyl-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol

2-fluoro-4-methyl-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol (PubChem CID 171298231) has the molecular formula C16H23FN2O and a molecular weight of 278.37 g/mol. Its IUPAC name is 2-fluoro-4-methyl-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol.

Molecular Properties

Compound Name2-fluoro-4-methyl-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol
PubChem CID171298231
Molecular FormulaC16H23FN2O
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name2-fluoro-4-methyl-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol
SMILESC=CCC[C@@H](c1cc(C)cc(F)c1O)N1CCNCC1
InChIInChI=1S/C16H23FN2O/c1-3-4-5-15(19-8-6-18-7-9-19)13-10-12(2)11-14(17)16(13)20/h3,10-11,15,18,20H,1,4-9H2,2H3/t15-/m0/s1
InChIKeyMXLRYQRIQDXTSA-HNNXBMFYSA-N
XLogP2.75
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.75
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

2-fluoro-4-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171298227
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-fluoro-4-methylphenol;dihydrochloride
CID 171300705
4-chloro-2-methyl-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171295975
2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171300630
4-bromo-2-methyl-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171300750
2-amino-4-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171298391
1-[(1R)-1-(2,4,6-trimethylphenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171290601
2-fluoro-4-methyl-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171300679
1-[(1R)-1-(2,4-dimethylphenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171294885
2-amino-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171298512
1-[(1R)-1-(4-fluoro-2-methylphenyl)pent-4-enyl]piperazine
CID 171287903
2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171298112

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methyl-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol?
The IUPAC name of 2-fluoro-4-methyl-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol (CID 171298231) is 2-fluoro-4-methyl-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol.
What is the SMILES notation for 2-fluoro-4-methyl-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol?
The canonical SMILES for 2-fluoro-4-methyl-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol is C=CCC[C@@H](c1cc(C)cc(F)c1O)N1CCNCC1.
What is the InChIKey of 2-fluoro-4-methyl-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol?
The InChIKey is MXLRYQRIQDXTSA-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23FN2O/c1-3-4-5-15(19-8-6-18-7-9-19)13-10-12(2)11-14(17)16(13)20/h3,10-11,15,18,20H,1,4-9H2,2H3/t15-/m0/s1.
What are the key properties of 2-fluoro-4-methyl-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol?
2-fluoro-4-methyl-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol has a molecular weight of 278.37 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methyl-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol is sourced from PubChem (CID 171298231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).