3,5-difluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride

C14H22Cl2F2N2O — CID 171300143

IUPAC3,5-difluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCCC[C@H](c1c(O)cc(F)cc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H20F2N2O.2ClH/c1-2-3-12(18-6-4-17-5-7-18)14-11(16)8-10(15)9-13(14)19;;/h8-9,12,17,19H,2-7H2,1H3;2*1H/t12-;;/m1../s1
InChIKeyIHCCORRKKNETPI-CURYUGHLSA-N
MW343.25 g/mol
LogP3.26
Rot. Bonds4

About 3,5-difluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride

3,5-difluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride (PubChem CID 171300143) has the molecular formula C14H22Cl2F2N2O and a molecular weight of 343.25 g/mol. Its IUPAC name is 3,5-difluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride.

Molecular Properties

Compound Name3,5-difluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
PubChem CID171300143
Molecular FormulaC14H22Cl2F2N2O
Molecular Weight343.25 g/mol
Exact Mass342.11
IUPAC Name3,5-difluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCCC[C@H](c1c(O)cc(F)cc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H20F2N2O.2ClH/c1-2-3-12(18-6-4-17-5-7-18)14-11(16)8-10(15)9-13(14)19;;/h8-9,12,17,19H,2-7H2,1H3;2*1H/t12-;;/m1../s1
InChIKeyIHCCORRKKNETPI-CURYUGHLSA-N
XLogP3.26
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 53.26
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

3,5-difluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171297648
3,5-difluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171297673
1-[(1R)-1-(2,4,6-trifluorophenyl)propyl]piperazine;hydrochloride
CID 171169950
1-[(1R)-2-methyl-1-(2,4,6-trifluorophenyl)pentyl]piperazine;hydrochloride
CID 171169865
1-[(1S)-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine
CID 171167033
1-[(1R)-4-methyl-1-(2,4,6-trifluorophenyl)pentyl]piperazine
CID 171310915
(2R)-2-piperazin-1-yl-2-(2,4,6-trifluorophenyl)ethanol;hydrochloride
CID 171174411
1-[(1S)-1-(3,5-difluorophenyl)butyl]piperazine
CID 171164364
1-[(1R)-3-fluoro-1-(2,4,6-trifluorophenyl)propyl]piperazine
CID 171169905
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-difluorophenol;dihydrochloride
CID 171297670
1-[(1S)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171277543
1-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;hydrochloride
CID 171166800

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The IUPAC name of 3,5-difluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride (CID 171300143) is 3,5-difluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride.
What is the SMILES notation for 3,5-difluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The canonical SMILES for 3,5-difluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride is CCC[C@H](c1c(O)cc(F)cc1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 3,5-difluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The InChIKey is IHCCORRKKNETPI-CURYUGHLSA-N. The full InChI is InChI=1S/C14H20F2N2O.2ClH/c1-2-3-12(18-6-4-17-5-7-18)14-11(16)8-10(15)9-13(14)19;;/h8-9,12,17,19H,2-7H2,1H3;2*1H/t12-;;/m1../s1.
What are the key properties of 3,5-difluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
3,5-difluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride has a molecular weight of 343.25 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride is sourced from PubChem (CID 171300143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).