1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride

C13H16Cl3F5N2O — CID 171279473

IUPAC1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)[C@@H](c1ccc(OC(F)(F)F)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C13H14ClF5N2O.2ClH/c14-9-7-8(1-2-10(9)22-13(17,18)19)11(12(15)16)21-5-3-20-4-6-21;;/h1-2,7,11-12,20H,3-6H2;2*1H/t11-;;/m1../s1
InChIKeyMVTHQMHABORQPR-NVJADKKVSA-N
MW417.63 g/mol
LogP4.29
Rot. Bonds4

About 1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride

1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride (PubChem CID 171279473) has the molecular formula C13H16Cl3F5N2O and a molecular weight of 417.63 g/mol. Its IUPAC name is 1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride
PubChem CID171279473
Molecular FormulaC13H16Cl3F5N2O
Molecular Weight417.63 g/mol
Exact Mass416.02
IUPAC Name1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)[C@@H](c1ccc(OC(F)(F)F)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C13H14ClF5N2O.2ClH/c14-9-7-8(1-2-10(9)22-13(17,18)19)11(12(15)16)21-5-3-20-4-6-21;;/h1-2,7,11-12,20H,3-6H2;2*1H/t11-;;/m1../s1
InChIKeyMVTHQMHABORQPR-NVJADKKVSA-N
XLogP4.29
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.63
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-fluoroethyl]piperazine;hydrochloride
CID 171181992
1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171165636
(3R)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173771
1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine;hydrochloride
CID 171171119
1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-methylpentyl]piperazine;dihydrochloride
CID 171311036
1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171292097
1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine
CID 171165767
1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexyl]piperazine;hydrochloride
CID 171170981
1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171279381
1-[(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]piperazine
CID 171293140
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171290688
1-[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]piperazine;dihydrochloride
CID 171285864

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride (CID 171279473) is 1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride is Cl.Cl.FC(F)[C@@H](c1ccc(OC(F)(F)F)c(Cl)c1)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride?
The InChIKey is MVTHQMHABORQPR-NVJADKKVSA-N. The full InChI is InChI=1S/C13H14ClF5N2O.2ClH/c14-9-7-8(1-2-10(9)22-13(17,18)19)11(12(15)16)21-5-3-20-4-6-21;;/h1-2,7,11-12,20H,3-6H2;2*1H/t11-;;/m1../s1.
What are the key properties of 1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride?
1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride has a molecular weight of 417.63 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171279473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).