1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride

C13H17Cl3F4N2 — CID 171280200

IUPAC1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
SMILESCc1ccc(F)c([C@@H](N2CCNCC2)C(F)(F)F)c1Cl.Cl.Cl
InChIInChI=1S/C13H15ClF4N2.2ClH/c1-8-2-3-9(15)10(11(8)14)12(13(16,17)18)20-6-4-19-5-7-20;;/h2-3,12,19H,4-7H2,1H3;2*1H/t12-;;/m1../s1
InChIKeyBRCKCGUQCBGFDZ-CURYUGHLSA-N
MW383.64 g/mol
LogP4.14
Rot. Bonds2

About 1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride

1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride (PubChem CID 171280200) has the molecular formula C13H17Cl3F4N2 and a molecular weight of 383.64 g/mol. Its IUPAC name is 1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
PubChem CID171280200
Molecular FormulaC13H17Cl3F4N2
Molecular Weight383.64 g/mol
Exact Mass382.04
IUPAC Name1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
SMILESCc1ccc(F)c([C@@H](N2CCNCC2)C(F)(F)F)c1Cl.Cl.Cl
InChIInChI=1S/C13H15ClF4N2.2ClH/c1-8-2-3-9(15)10(11(8)14)12(13(16,17)18)20-6-4-19-5-7-20;;/h2-3,12,19H,4-7H2,1H3;2*1H/t12-;;/m1../s1
InChIKeyBRCKCGUQCBGFDZ-CURYUGHLSA-N
XLogP4.14
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.64
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171166459
1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171296366
3-fluoro-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171298401
1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)ethyl]piperazine
CID 171171913
6-fluoro-3-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171298001
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171166434
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)propyl]piperazine;hydrochloride
CID 171166493
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-2,2-dimethylpropyl]piperazine
CID 171171613
1-[(1S)-1-(2-chloro-6-methylphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171177438
1-[(1R)-2,2,2-trifluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride
CID 171281979
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)but-3-enyl]piperazine;hydrochloride
CID 171166503
1-[(1R)-1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171180965

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride (CID 171280200) is 1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride is Cc1ccc(F)c([C@@H](N2CCNCC2)C(F)(F)F)c1Cl.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The InChIKey is BRCKCGUQCBGFDZ-CURYUGHLSA-N. The full InChI is InChI=1S/C13H15ClF4N2.2ClH/c1-8-2-3-9(15)10(11(8)14)12(13(16,17)18)20-6-4-19-5-7-20;;/h2-3,12,19H,4-7H2,1H3;2*1H/t12-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride has a molecular weight of 383.64 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171280200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).