1-[(1S)-2,2-difluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride

C13H16Cl2F6N2 — CID 171291681

IUPAC1-[(1S)-2,2-difluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1cc(C(F)(F)F)ccc1[C@@H](C(F)F)N1CCNCC1
InChIInChI=1S/C13H14F6N2.2ClH/c14-10-7-8(13(17,18)19)1-2-9(10)11(12(15)16)21-5-3-20-4-6-21;;/h1-2,7,11-12,20H,3-6H2;2*1H/t11-;;/m0../s1
InChIKeyIOKRYPZHECBYDW-IDMXKUIJSA-N
MW385.18 g/mol
LogP3.90
Rot. Bonds3

About 1-[(1S)-2,2-difluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride

1-[(1S)-2,2-difluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride (PubChem CID 171291681) has the molecular formula C13H16Cl2F6N2 and a molecular weight of 385.18 g/mol. Its IUPAC name is 1-[(1S)-2,2-difluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-2,2-difluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
PubChem CID171291681
Molecular FormulaC13H16Cl2F6N2
Molecular Weight385.18 g/mol
Exact Mass384.06
IUPAC Name1-[(1S)-2,2-difluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1cc(C(F)(F)F)ccc1[C@@H](C(F)F)N1CCNCC1
InChIInChI=1S/C13H14F6N2.2ClH/c14-10-7-8(13(17,18)19)1-2-9(10)11(12(15)16)21-5-3-20-4-6-21;;/h1-2,7,11-12,20H,3-6H2;2*1H/t11-;;/m0../s1
InChIKeyIOKRYPZHECBYDW-IDMXKUIJSA-N
XLogP3.90
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.18
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1S)-2,2-difluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-(trifluoromethyl)phenol;dihydrochloride
CID 171301523
1-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171165372
1-[(1R)-1-(4-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171276068
1-[(1S)-2,2,2-trifluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171176590
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171291697
1-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171279072
1-[(R)-cyclopentyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171291687
1-[(R)-cyclopentyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171170667
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;hydrochloride
CID 171170647
1-[(1S)-3-fluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171165308
1-[(S)-cyclohexyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 171165291
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride
CID 171311008

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2-difluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-2,2-difluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride (CID 171291681) is 1-[(1S)-2,2-difluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-2,2-difluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-2,2-difluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride is Cl.Cl.Fc1cc(C(F)(F)F)ccc1[C@@H](C(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-2,2-difluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride?
The InChIKey is IOKRYPZHECBYDW-IDMXKUIJSA-N. The full InChI is InChI=1S/C13H14F6N2.2ClH/c14-10-7-8(13(17,18)19)1-2-9(10)11(12(15)16)21-5-3-20-4-6-21;;/h1-2,7,11-12,20H,3-6H2;2*1H/t11-;;/m0../s1.
What are the key properties of 1-[(1S)-2,2-difluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride?
1-[(1S)-2,2-difluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride has a molecular weight of 385.18 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2,2-difluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171291681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).