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

C13H16Cl2F6N2O — CID 171299483

IUPAC2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluoro-3-(trifluoromethyl)phenol;dihydrochloride
SMILESCl.Cl.Oc1c(F)ccc(C(F)(F)F)c1[C@H](C(F)F)N1CCNCC1
InChIInChI=1S/C13H14F6N2O.2ClH/c14-8-2-1-7(13(17,18)19)9(11(8)22)10(12(15)16)21-5-3-20-4-6-21;;/h1-2,10,12,20,22H,3-6H2;2*1H/t10-;;/m1../s1
InChIKeyXDJXRPKTQGFOFF-YQFADDPSSA-N
MW401.18 g/mol
LogP3.61
Rot. Bonds3

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

2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluoro-3-(trifluoromethyl)phenol;dihydrochloride (PubChem CID 171299483) has the molecular formula C13H16Cl2F6N2O and a molecular weight of 401.18 g/mol. Its IUPAC name is 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluoro-3-(trifluoromethyl)phenol;dihydrochloride.

Molecular Properties

Compound Name2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluoro-3-(trifluoromethyl)phenol;dihydrochloride
PubChem CID171299483
Molecular FormulaC13H16Cl2F6N2O
Molecular Weight401.18 g/mol
Exact Mass400.05
IUPAC Name2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluoro-3-(trifluoromethyl)phenol;dihydrochloride
SMILESCl.Cl.Oc1c(F)ccc(C(F)(F)F)c1[C@H](C(F)F)N1CCNCC1
InChIInChI=1S/C13H14F6N2O.2ClH/c14-8-2-1-7(13(17,18)19)9(11(8)22)10(12(15)16)21-5-3-20-4-6-21;;/h1-2,10,12,20,22H,3-6H2;2*1H/t10-;;/m1../s1
InChIKeyXDJXRPKTQGFOFF-YQFADDPSSA-N
XLogP3.61
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.18
LogP ≤ 53.61
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]-3,6-difluorophenol;dihydrochloride
CID 171297604
6-bromo-2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3-(trifluoromethyl)phenol;dihydrochloride
CID 171301923
6-bromo-2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-3-(trifluoromethyl)phenol
CID 171299442
6-fluoro-3-(trifluoromethyl)-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171301961
6-fluoro-2-[(1S)-1-piperazin-1-ylpropyl]-3-(trifluoromethyl)phenol;dihydrochloride
CID 171299477
1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine
CID 171292589
1-[(1R)-2,2-difluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride
CID 171277667
1-[(1R)-2,2-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine
CID 171284042
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,6-difluorophenol;dihydrochloride
CID 171297630
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluorophenol
CID 171273073
1-[(1S)-2,2-difluoro-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171291204
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171292460

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluoro-3-(trifluoromethyl)phenol;dihydrochloride?
The IUPAC name of 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluoro-3-(trifluoromethyl)phenol;dihydrochloride (CID 171299483) is 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluoro-3-(trifluoromethyl)phenol;dihydrochloride.
What is the SMILES notation for 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluoro-3-(trifluoromethyl)phenol;dihydrochloride?
The canonical SMILES for 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluoro-3-(trifluoromethyl)phenol;dihydrochloride is Cl.Cl.Oc1c(F)ccc(C(F)(F)F)c1[C@H](C(F)F)N1CCNCC1.
What is the InChIKey of 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluoro-3-(trifluoromethyl)phenol;dihydrochloride?
The InChIKey is XDJXRPKTQGFOFF-YQFADDPSSA-N. The full InChI is InChI=1S/C13H14F6N2O.2ClH/c14-8-2-1-7(13(17,18)19)9(11(8)22)10(12(15)16)21-5-3-20-4-6-21;;/h1-2,10,12,20,22H,3-6H2;2*1H/t10-;;/m1../s1.
What are the key properties of 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluoro-3-(trifluoromethyl)phenol;dihydrochloride?
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluoro-3-(trifluoromethyl)phenol;dihydrochloride has a molecular weight of 401.18 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluoro-3-(trifluoromethyl)phenol;dihydrochloride is sourced from PubChem (CID 171299483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).