1-[(1R)-2,2-difluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride

C12H15Cl2F5N2 — CID 171277667

IUPAC1-[(1R)-2,2-difluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1ccc(F)c([C@H](C(F)F)N2CCNCC2)c1F
InChIInChI=1S/C12H13F5N2.2ClH/c13-7-1-2-8(14)10(15)9(7)11(12(16)17)19-5-3-18-4-6-19;;/h1-2,11-12,18H,3-6H2;2*1H/t11-;;/m1../s1
InChIKeyULDJRVULQCQNSO-NVJADKKVSA-N
MW353.16 g/mol
LogP3.16
Rot. Bonds3

About 1-[(1R)-2,2-difluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride

1-[(1R)-2,2-difluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride (PubChem CID 171277667) has the molecular formula C12H15Cl2F5N2 and a molecular weight of 353.16 g/mol. Its IUPAC name is 1-[(1R)-2,2-difluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-2,2-difluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride
PubChem CID171277667
Molecular FormulaC12H15Cl2F5N2
Molecular Weight353.16 g/mol
Exact Mass352.05
IUPAC Name1-[(1R)-2,2-difluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1ccc(F)c([C@H](C(F)F)N2CCNCC2)c1F
InChIInChI=1S/C12H13F5N2.2ClH/c13-7-1-2-8(14)10(15)9(7)11(12(16)17)19-5-3-18-4-6-19;;/h1-2,11-12,18H,3-6H2;2*1H/t11-;;/m1../s1
InChIKeyULDJRVULQCQNSO-NVJADKKVSA-N
XLogP3.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.16
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171292460
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine
CID 171290317
1-[(1R)-2,2-difluoro-1-(2,3,5,6-tetrafluorophenyl)ethyl]piperazine;dihydrochloride
CID 171280635
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-3,6-difluorophenol;dihydrochloride
CID 171297604
1-[(1R)-2-fluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride
CID 171277668
1-[(1R)-1-(2,3,6-trifluorophenyl)ethyl]piperazine
CID 171169947
1-[(S)-cyclopropyl-(2,3,6-trifluorophenyl)methyl]piperazine
CID 171277670
1-[(1R)-1-(2,3,6-trifluorophenyl)prop-2-enyl]piperazine;hydrochloride
CID 171169964
1-[(1R)-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171290288
1-[(S)-cyclohexyl-(2,3,6-trifluorophenyl)methyl]piperazine;hydrochloride
CID 171164678
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluoro-3-(trifluoromethyl)phenol;dihydrochloride
CID 171299483
1-[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]piperazine;dihydrochloride
CID 171285864

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2,2-difluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-2,2-difluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride (CID 171277667) is 1-[(1R)-2,2-difluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-2,2-difluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-2,2-difluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride is Cl.Cl.Fc1ccc(F)c([C@H](C(F)F)N2CCNCC2)c1F.
What is the InChIKey of 1-[(1R)-2,2-difluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride?
The InChIKey is ULDJRVULQCQNSO-NVJADKKVSA-N. The full InChI is InChI=1S/C12H13F5N2.2ClH/c13-7-1-2-8(14)10(15)9(7)11(12(16)17)19-5-3-18-4-6-19;;/h1-2,11-12,18H,3-6H2;2*1H/t11-;;/m1../s1.
What are the key properties of 1-[(1R)-2,2-difluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride?
1-[(1R)-2,2-difluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride has a molecular weight of 353.16 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2,2-difluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171277667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).