6-fluoro-3-(trifluoromethyl)-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride

C13H15Cl2F7N2O — CID 171301961

IUPAC6-fluoro-3-(trifluoromethyl)-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1c(F)ccc(C(F)(F)F)c1[C@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C13H13F7N2O.2ClH/c14-8-2-1-7(12(15,16)17)9(10(8)23)11(13(18,19)20)22-5-3-21-4-6-22;;/h1-2,11,21,23H,3-6H2;2*1H/t11-;;/m0../s1
InChIKeyVFEYDVRZEZOCNX-IDMXKUIJSA-N
MW419.17 g/mol
LogP3.90
Rot. Bonds2

About 6-fluoro-3-(trifluoromethyl)-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride

6-fluoro-3-(trifluoromethyl)-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride (PubChem CID 171301961) has the molecular formula C13H15Cl2F7N2O and a molecular weight of 419.17 g/mol. Its IUPAC name is 6-fluoro-3-(trifluoromethyl)-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride.

Molecular Properties

Compound Name6-fluoro-3-(trifluoromethyl)-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
PubChem CID171301961
Molecular FormulaC13H15Cl2F7N2O
Molecular Weight419.17 g/mol
Exact Mass418.04
IUPAC Name6-fluoro-3-(trifluoromethyl)-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1c(F)ccc(C(F)(F)F)c1[C@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C13H13F7N2O.2ClH/c14-8-2-1-7(12(15,16)17)9(10(8)23)11(13(18,19)20)22-5-3-21-4-6-22;;/h1-2,11,21,23H,3-6H2;2*1H/t11-;;/m0../s1
InChIKeyVFEYDVRZEZOCNX-IDMXKUIJSA-N
XLogP3.90
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.17
LogP ≤ 53.90
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

2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluoro-3-(trifluoromethyl)phenol;dihydrochloride
CID 171299483
6-fluoro-3-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171298001
6-fluoro-2-[(1S)-1-piperazin-1-ylpropyl]-3-(trifluoromethyl)phenol;dihydrochloride
CID 171299477
3-fluoro-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171298401
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,6-difluorophenol;dihydrochloride
CID 171297630
1-[(1S)-2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171288462
2-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171175021
1-[(1R)-2,2,2-trifluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171284041
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171290316
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]piperazine
CID 171176606
1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171296366
1-[(1S)-2,2,2-trifluoro-1-(2,4,6-trifluorophenyl)ethyl]piperazine;dihydrochloride
CID 171290146

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(trifluoromethyl)-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The IUPAC name of 6-fluoro-3-(trifluoromethyl)-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride (CID 171301961) is 6-fluoro-3-(trifluoromethyl)-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride.
What is the SMILES notation for 6-fluoro-3-(trifluoromethyl)-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The canonical SMILES for 6-fluoro-3-(trifluoromethyl)-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride is Cl.Cl.Oc1c(F)ccc(C(F)(F)F)c1[C@H](N1CCNCC1)C(F)(F)F.
What is the InChIKey of 6-fluoro-3-(trifluoromethyl)-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The InChIKey is VFEYDVRZEZOCNX-IDMXKUIJSA-N. The full InChI is InChI=1S/C13H13F7N2O.2ClH/c14-8-2-1-7(12(15,16)17)9(10(8)23)11(13(18,19)20)22-5-3-21-4-6-22;;/h1-2,11,21,23H,3-6H2;2*1H/t11-;;/m0../s1.
What are the key properties of 6-fluoro-3-(trifluoromethyl)-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
6-fluoro-3-(trifluoromethyl)-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride has a molecular weight of 419.17 g/mol, XLogP of 3.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(trifluoromethyl)-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride is sourced from PubChem (CID 171301961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).