4-fluoro-2-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride

C13H18Cl2F4N2O — CID 171303318

IUPAC4-fluoro-2-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1ccc(F)cc1[C@@H](CC(F)(F)F)N1CCNCC1
InChIInChI=1S/C13H16F4N2O.2ClH/c14-9-1-2-12(20)10(7-9)11(8-13(15,16)17)19-5-3-18-4-6-19;;/h1-2,7,11,18,20H,3-6,8H2;2*1H/t11-;;/m1../s1
InChIKeyYHFGBDVZZYKXIC-NVJADKKVSA-N
MW365.20 g/mol
LogP3.27
Rot. Bonds3

About 4-fluoro-2-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride

4-fluoro-2-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride (PubChem CID 171303318) has the molecular formula C13H18Cl2F4N2O and a molecular weight of 365.20 g/mol. Its IUPAC name is 4-fluoro-2-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride.

Molecular Properties

Compound Name4-fluoro-2-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
PubChem CID171303318
Molecular FormulaC13H18Cl2F4N2O
Molecular Weight365.20 g/mol
Exact Mass364.07
IUPAC Name4-fluoro-2-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1ccc(F)cc1[C@@H](CC(F)(F)F)N1CCNCC1
InChIInChI=1S/C13H16F4N2O.2ClH/c14-9-1-2-12(20)10(7-9)11(8-13(15,16)17)19-5-3-18-4-6-19;;/h1-2,7,11,18,20H,3-6,8H2;2*1H/t11-;;/m1../s1
InChIKeyYHFGBDVZZYKXIC-NVJADKKVSA-N
XLogP3.27
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.20
LogP ≤ 53.27
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

1-[(1R)-1-(2-bromo-5-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171169211
1-[(1S)-1-(2,4-difluorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302360
1-[(1S)-1-(2-bromo-5-fluorophenyl)-3,3,3-trifluoropropyl]piperazine
CID 171163773
1-[(1R)-3,3,3-trifluoro-1-(4-fluoro-2-methylphenyl)propyl]piperazine;hydrochloride
CID 171168966
4-fluoro-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171175019
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171285748
4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171162803
4-[(2-methylpropan-2-yl)oxy]-2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
CID 171167421
4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]naphthalen-1-ol;hydrochloride
CID 171171355
1-[(1S)-3,3,3-trifluoro-1-(5-fluoro-2-nitrophenyl)propyl]piperazine
CID 171302738
2-fluoro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171162790
1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)butyl]piperazine;dihydrochloride
CID 171302665

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
The IUPAC name of 4-fluoro-2-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride (CID 171303318) is 4-fluoro-2-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride.
What is the SMILES notation for 4-fluoro-2-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
The canonical SMILES for 4-fluoro-2-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride is Cl.Cl.Oc1ccc(F)cc1[C@@H](CC(F)(F)F)N1CCNCC1.
What is the InChIKey of 4-fluoro-2-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
The InChIKey is YHFGBDVZZYKXIC-NVJADKKVSA-N. The full InChI is InChI=1S/C13H16F4N2O.2ClH/c14-9-1-2-12(20)10(7-9)11(8-13(15,16)17)19-5-3-18-4-6-19;;/h1-2,7,11,18,20H,3-6,8H2;2*1H/t11-;;/m1../s1.
What are the key properties of 4-fluoro-2-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
4-fluoro-2-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride has a molecular weight of 365.20 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride is sourced from PubChem (CID 171303318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).