1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride

C17H23Cl2F7N2 — CID 171304931

IUPAC1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride
SMILESCCC(C)[C@H](c1c(F)cc(C(F)(F)F)cc1C(F)(F)F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H21F7N2.2ClH/c1-3-10(2)15(26-6-4-25-5-7-26)14-12(17(22,23)24)8-11(9-13(14)18)16(19,20)21;;/h8-10,15,25H,3-7H2,1-2H3;2*1H/t10?,15-;;/m1../s1
InChIKeyNGGIOOZIIFFYEZ-APIUJWSFSA-N
MW459.28 g/mol
LogP5.70
Rot. Bonds4

About 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride

1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride (PubChem CID 171304931) has the molecular formula C17H23Cl2F7N2 and a molecular weight of 459.28 g/mol. Its IUPAC name is 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride
PubChem CID171304931
Molecular FormulaC17H23Cl2F7N2
Molecular Weight459.28 g/mol
Exact Mass458.11
IUPAC Name1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride
SMILESCCC(C)[C@H](c1c(F)cc(C(F)(F)F)cc1C(F)(F)F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H21F7N2.2ClH/c1-3-10(2)15(26-6-4-25-5-7-26)14-12(17(22,23)24)8-11(9-13(14)18)16(19,20)21;;/h8-10,15,25H,3-7H2,1-2H3;2*1H/t10?,15-;;/m1../s1
InChIKeyNGGIOOZIIFFYEZ-APIUJWSFSA-N
XLogP5.70
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.28
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-2,2-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine
CID 171284042
1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride
CID 171296676
1-[(1S)-2-methyl-1-(2,4,6-trifluorophenyl)butyl]piperazine;dihydrochloride
CID 171305299
1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171311313
1-[(1R)-2,2,2-trifluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171284041
1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171305445
1-[(1R)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171178106
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171305451
1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171305667
1-[(1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propyl]piperazine
CID 171181492
1-[(1S)-2-cyclopropyl-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171167831
1-[(1R)-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;dihydrochloride
CID 171304731

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride (CID 171304931) is 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride is CCC(C)[C@H](c1c(F)cc(C(F)(F)F)cc1C(F)(F)F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride?
The InChIKey is NGGIOOZIIFFYEZ-APIUJWSFSA-N. The full InChI is InChI=1S/C17H21F7N2.2ClH/c1-3-10(2)15(26-6-4-25-5-7-26)14-12(17(22,23)24)8-11(9-13(14)18)16(19,20)21;;/h8-10,15,25H,3-7H2,1-2H3;2*1H/t10?,15-;;/m1../s1.
What are the key properties of 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride?
1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride has a molecular weight of 459.28 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171304931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).