1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride

C16H23Cl3F4N2 — CID 171292605

IUPAC1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride
SMILESCC(C)C[C@H](c1c(C(F)(F)F)ccc(Cl)c1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H21ClF4N2.2ClH/c1-10(2)9-13(23-7-5-22-6-8-23)14-11(16(19,20)21)3-4-12(17)15(14)18;;/h3-4,10,13,22H,5-9H2,1-2H3;2*1H/t13-;;/m1../s1
InChIKeyMDDBVJONTPAIGJ-FFXKMJQXSA-N
MW425.73 g/mol
LogP5.33
Rot. Bonds4

About 1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride

1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride (PubChem CID 171292605) has the molecular formula C16H23Cl3F4N2 and a molecular weight of 425.73 g/mol. Its IUPAC name is 1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride
PubChem CID171292605
Molecular FormulaC16H23Cl3F4N2
Molecular Weight425.73 g/mol
Exact Mass424.09
IUPAC Name1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride
SMILESCC(C)C[C@H](c1c(C(F)(F)F)ccc(Cl)c1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H21ClF4N2.2ClH/c1-10(2)9-13(23-7-5-22-6-8-23)14-11(16(19,20)21)3-4-12(17)15(14)18;;/h3-4,10,13,22H,5-9H2,1-2H3;2*1H/t13-;;/m1../s1
InChIKeyMDDBVJONTPAIGJ-FFXKMJQXSA-N
XLogP5.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.73
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171171510
1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171296409
1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302888
1-[(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride
CID 171165364
1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butyl]piperazine
CID 171166242
1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171308030
(3R)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171173862
1-[(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171292553
(3S)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180437
1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine
CID 171171538
(3R)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180433
1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine
CID 171292589

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride (CID 171292605) is 1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride is CC(C)C[C@H](c1c(C(F)(F)F)ccc(Cl)c1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride?
The InChIKey is MDDBVJONTPAIGJ-FFXKMJQXSA-N. The full InChI is InChI=1S/C16H21ClF4N2.2ClH/c1-10(2)9-13(23-7-5-22-6-8-23)14-11(16(19,20)21)3-4-12(17)15(14)18;;/h3-4,10,13,22H,5-9H2,1-2H3;2*1H/t13-;;/m1../s1.
What are the key properties of 1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride?
1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride has a molecular weight of 425.73 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171292605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).