1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride

C17H26Cl2F4N2 — CID 171311008

IUPAC1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride
SMILESCC(C)CC[C@H](c1ccc(C(F)(F)F)cc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H24F4N2.2ClH/c1-12(2)3-6-16(23-9-7-22-8-10-23)14-5-4-13(11-15(14)18)17(19,20)21;;/h4-5,11-12,16,22H,3,6-10H2,1-2H3;2*1H/t16-;;/m1../s1
InChIKeyRHLXWZHIJOIWDR-GGMCWBHBSA-N
MW405.31 g/mol
LogP5.07
Rot. Bonds5

About 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride

1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride (PubChem CID 171311008) has the molecular formula C17H26Cl2F4N2 and a molecular weight of 405.31 g/mol. Its IUPAC name is 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride
PubChem CID171311008
Molecular FormulaC17H26Cl2F4N2
Molecular Weight405.31 g/mol
Exact Mass404.14
IUPAC Name1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride
SMILESCC(C)CC[C@H](c1ccc(C(F)(F)F)cc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H24F4N2.2ClH/c1-12(2)3-6-16(23-9-7-22-8-10-23)14-5-4-13(11-15(14)18)17(19,20)21;;/h4-5,11-12,16,22H,3,6-10H2,1-2H3;2*1H/t16-;;/m1../s1
InChIKeyRHLXWZHIJOIWDR-GGMCWBHBSA-N
XLogP5.07
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.31
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171310315
1-[(1S)-3-fluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171165308
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171170650
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171310345
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride
CID 171311002
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171307950
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171311001
(4R)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171173767
3-fluoro-4-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310658
1-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171165372
1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171311313
1-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171311061

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride (CID 171311008) is 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride is CC(C)CC[C@H](c1ccc(C(F)(F)F)cc1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride?
The InChIKey is RHLXWZHIJOIWDR-GGMCWBHBSA-N. The full InChI is InChI=1S/C17H24F4N2.2ClH/c1-12(2)3-6-16(23-9-7-22-8-10-23)14-5-4-13(11-15(14)18)17(19,20)21;;/h4-5,11-12,16,22H,3,6-10H2,1-2H3;2*1H/t16-;;/m1../s1.
What are the key properties of 1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride?
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride has a molecular weight of 405.31 g/mol, XLogP of 5.07, 5 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-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride is sourced from PubChem (CID 171311008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).