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

C15H25Cl2FN2O — CID 171308647

IUPAC3-fluoro-4-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
SMILESCCCC[C@@H](c1ccc(O)cc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H23FN2O.2ClH/c1-2-3-4-15(18-9-7-17-8-10-18)13-6-5-12(19)11-14(13)16;;/h5-6,11,15,17,19H,2-4,7-10H2,1H3;2*1H/t15-;;/m0../s1
InChIKeyCIANNWWGCGOYII-CKUXDGONSA-N
MW339.28 g/mol
LogP3.51
Rot. Bonds5

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

3-fluoro-4-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride (PubChem CID 171308647) has the molecular formula C15H25Cl2FN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 3-fluoro-4-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride.

Molecular Properties

Compound Name3-fluoro-4-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
PubChem CID171308647
Molecular FormulaC15H25Cl2FN2O
Molecular Weight339.28 g/mol
Exact Mass338.13
IUPAC Name3-fluoro-4-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
SMILESCCCC[C@@H](c1ccc(O)cc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H23FN2O.2ClH/c1-2-3-4-15(18-9-7-17-8-10-18)13-6-5-12(19)11-14(13)16;;/h5-6,11,15,17,19H,2-4,7-10H2,1H3;2*1H/t15-;;/m0../s1
InChIKeyCIANNWWGCGOYII-CKUXDGONSA-N
XLogP3.51
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.51
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)-4-hydroxy-1-piperazin-1-ylbutyl]phenol
CID 171174160
4-[(1S)-1-piperazin-1-ylpentyl]benzene-1,3-diol;dihydrochloride
CID 171308726
3-fluoro-4-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310658
1-[(1S)-1-(2,4-difluorophenyl)hexyl]piperazine;hydrochloride
CID 171163026
1-[(1S)-1-(2,4-difluorophenyl)hexyl]piperazine;dihydrochloride
CID 171308638
1-[(1S)-1-(2,4,5-trifluorophenyl)pentyl]piperazine
CID 171166542
2-fluoro-6-[(1R)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171307332
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171307950
1-[(1R)-1-(2-fluoro-5-iodophenyl)pentyl]piperazine;dihydrochloride
CID 171308457
4-bromo-3-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171309008
1-[(1S)-1-(2-fluoro-5-methylphenyl)pentyl]piperazine;hydrochloride
CID 171164078

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride?
The IUPAC name of 3-fluoro-4-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride (CID 171308647) is 3-fluoro-4-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride.
What is the SMILES notation for 3-fluoro-4-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride?
The canonical SMILES for 3-fluoro-4-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride is CCCC[C@@H](c1ccc(O)cc1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 3-fluoro-4-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride?
The InChIKey is CIANNWWGCGOYII-CKUXDGONSA-N. The full InChI is InChI=1S/C15H23FN2O.2ClH/c1-2-3-4-15(18-9-7-17-8-10-18)13-6-5-12(19)11-14(13)16;;/h5-6,11,15,17,19H,2-4,7-10H2,1H3;2*1H/t15-;;/m0../s1.
What are the key properties of 3-fluoro-4-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride?
3-fluoro-4-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride has a molecular weight of 339.28 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride is sourced from PubChem (CID 171308647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).