3-fluoro-4-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride

C16H27Cl2FN2O — CID 171310658

IUPAC3-fluoro-4-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
SMILESCC(C)CC[C@H](c1ccc(O)cc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H25FN2O.2ClH/c1-12(2)3-6-16(19-9-7-18-8-10-19)14-5-4-13(20)11-15(14)17;;/h4-5,11-12,16,18,20H,3,6-10H2,1-2H3;2*1H/t16-;;/m1../s1
InChIKeyDRUSWPJNEGTHDJ-GGMCWBHBSA-N
MW353.31 g/mol
LogP3.76
Rot. Bonds5

About 3-fluoro-4-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride

3-fluoro-4-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride (PubChem CID 171310658) has the molecular formula C16H27Cl2FN2O and a molecular weight of 353.31 g/mol. Its IUPAC name is 3-fluoro-4-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride.

Molecular Properties

Compound Name3-fluoro-4-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
PubChem CID171310658
Molecular FormulaC16H27Cl2FN2O
Molecular Weight353.31 g/mol
Exact Mass352.15
IUPAC Name3-fluoro-4-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
SMILESCC(C)CC[C@H](c1ccc(O)cc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H25FN2O.2ClH/c1-12(2)3-6-16(19-9-7-18-8-10-19)14-5-4-13(20)11-15(14)17;;/h4-5,11-12,16,18,20H,3,6-10H2,1-2H3;2*1H/t16-;;/m1../s1
InChIKeyDRUSWPJNEGTHDJ-GGMCWBHBSA-N
XLogP3.76
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171273298
3-fluoro-4-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171308647
3-fluoro-4-[(1S)-4-hydroxy-1-piperazin-1-ylbutyl]phenol
CID 171174160
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride
CID 171311008
3-fluoro-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;hydrochloride
CID 171168332
3-fluoro-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171285915
4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol
CID 171162953
5-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310144
1-[(1R)-4-methyl-1-(2,3,5-trifluorophenyl)pentyl]piperazine;dihydrochloride
CID 171310928
5-(diethylamino)-2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310598
4-methyl-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310034
4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride
CID 171274045

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride?
The IUPAC name of 3-fluoro-4-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride (CID 171310658) is 3-fluoro-4-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride.
What is the SMILES notation for 3-fluoro-4-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride?
The canonical SMILES for 3-fluoro-4-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride is CC(C)CC[C@H](c1ccc(O)cc1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 3-fluoro-4-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride?
The InChIKey is DRUSWPJNEGTHDJ-GGMCWBHBSA-N. The full InChI is InChI=1S/C16H25FN2O.2ClH/c1-12(2)3-6-16(19-9-7-18-8-10-19)14-5-4-13(20)11-15(14)17;;/h4-5,11-12,16,18,20H,3,6-10H2,1-2H3;2*1H/t16-;;/m1../s1.
What are the key properties of 3-fluoro-4-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride?
3-fluoro-4-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride has a molecular weight of 353.31 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride is sourced from PubChem (CID 171310658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).