2-fluoro-4-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol

C16H25FN2O — CID 171298227

IUPAC2-fluoro-4-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
SMILESCc1cc(F)c(O)c([C@H](CC(C)C)N2CCNCC2)c1
InChIInChI=1S/C16H25FN2O/c1-11(2)8-15(19-6-4-18-5-7-19)13-9-12(3)10-14(17)16(13)20/h9-11,15,18,20H,4-8H2,1-3H3/t15-/m0/s1
InChIKeyJBXJFNOJPZPOGJ-HNNXBMFYSA-N
MW280.39 g/mol
LogP2.83
Rot. Bonds4

About 2-fluoro-4-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol

2-fluoro-4-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol (PubChem CID 171298227) has the molecular formula C16H25FN2O and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-fluoro-4-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol.

Molecular Properties

Compound Name2-fluoro-4-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
PubChem CID171298227
Molecular FormulaC16H25FN2O
Molecular Weight280.39 g/mol
Exact Mass280.20
IUPAC Name2-fluoro-4-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
SMILESCc1cc(F)c(O)c([C@H](CC(C)C)N2CCNCC2)c1
InChIInChI=1S/C16H25FN2O/c1-11(2)8-15(19-6-4-18-5-7-19)13-9-12(3)10-14(17)16(13)20/h9-11,15,18,20H,4-8H2,1-3H3/t15-/m0/s1
InChIKeyJBXJFNOJPZPOGJ-HNNXBMFYSA-N
XLogP2.83
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-fluoro-4-methylphenol;dihydrochloride
CID 171300705
2-fluoro-4-methyl-6-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171300674
2-fluoro-4-methyl-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171298231
2-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-4-nitrophenol;dihydrochloride
CID 171301507
2,3-difluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171297587
2,4-dibromo-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171272167
4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171162803
2-fluoro-4-methyl-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171300679
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol
CID 171301786
1-[(1R)-1-(2-bromo-4-methylphenyl)-3-methylbutyl]piperazine
CID 171288132
1-[(1R)-1-(5-chloro-2-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171169098
1-[(1S)-1-(2-fluoro-5-iodophenyl)-3-methylbutyl]piperazine
CID 171167786

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol?
The IUPAC name of 2-fluoro-4-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol (CID 171298227) is 2-fluoro-4-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol.
What is the SMILES notation for 2-fluoro-4-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol?
The canonical SMILES for 2-fluoro-4-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol is Cc1cc(F)c(O)c([C@H](CC(C)C)N2CCNCC2)c1.
What is the InChIKey of 2-fluoro-4-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol?
The InChIKey is JBXJFNOJPZPOGJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H25FN2O/c1-11(2)8-15(19-6-4-18-5-7-19)13-9-12(3)10-14(17)16(13)20/h9-11,15,18,20H,4-8H2,1-3H3/t15-/m0/s1.
What are the key properties of 2-fluoro-4-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol?
2-fluoro-4-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol has a molecular weight of 280.39 g/mol, XLogP of 2.83, 4 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)-3-methyl-1-piperazin-1-ylbutyl]phenol is sourced from PubChem (CID 171298227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).