1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-methylpentyl]piperazine;dihydrochloride

C17H26Cl3F3N2O — CID 171311036

IUPAC1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-methylpentyl]piperazine;dihydrochloride
SMILESCC(C)CC[C@H](c1ccc(OC(F)(F)F)c(Cl)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H24ClF3N2O.2ClH/c1-12(2)3-5-15(23-9-7-22-8-10-23)13-4-6-16(14(18)11-13)24-17(19,20)21;;/h4,6,11-12,15,22H,3,5,7-10H2,1-2H3;2*1H/t15-;;/m1../s1
InChIKeyBFYBBUXKPIGUEW-QCUBGVIVSA-N
MW437.76 g/mol
LogP5.46
Rot. Bonds6

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

1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-methylpentyl]piperazine;dihydrochloride (PubChem CID 171311036) has the molecular formula C17H26Cl3F3N2O and a molecular weight of 437.76 g/mol. Its IUPAC name is 1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-methylpentyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-methylpentyl]piperazine;dihydrochloride
PubChem CID171311036
Molecular FormulaC17H26Cl3F3N2O
Molecular Weight437.76 g/mol
Exact Mass436.11
IUPAC Name1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-methylpentyl]piperazine;dihydrochloride
SMILESCC(C)CC[C@H](c1ccc(OC(F)(F)F)c(Cl)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H24ClF3N2O.2ClH/c1-12(2)3-5-15(23-9-7-22-8-10-23)13-4-6-16(14(18)11-13)24-17(19,20)21;;/h4,6,11-12,15,22H,3,5,7-10H2,1-2H3;2*1H/t15-;;/m1../s1
InChIKeyBFYBBUXKPIGUEW-QCUBGVIVSA-N
XLogP5.46
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.76
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine;hydrochloride
CID 171171119
1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171165636
1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine
CID 171165767
(3R)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173771
1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-fluoroethyl]piperazine;hydrochloride
CID 171181992
1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexyl]piperazine;hydrochloride
CID 171170981
1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171292097
1-[(1S)-1-(4-chloro-3-fluorophenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310312
1-[(1S)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentyl]piperazine
CID 171310343
1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171279473
1-[(1R)-4,4,4-trifluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butyl]piperazine;hydrochloride
CID 171171077
1-[(1S)-3-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propyl]piperazine
CID 171165765

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-methylpentyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-methylpentyl]piperazine;dihydrochloride (CID 171311036) is 1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-methylpentyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-methylpentyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-methylpentyl]piperazine;dihydrochloride is CC(C)CC[C@H](c1ccc(OC(F)(F)F)c(Cl)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-methylpentyl]piperazine;dihydrochloride?
The InChIKey is BFYBBUXKPIGUEW-QCUBGVIVSA-N. The full InChI is InChI=1S/C17H24ClF3N2O.2ClH/c1-12(2)3-5-15(23-9-7-22-8-10-23)13-4-6-16(14(18)11-13)24-17(19,20)21;;/h4,6,11-12,15,22H,3,5,7-10H2,1-2H3;2*1H/t15-;;/m1../s1.
What are the key properties of 1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-methylpentyl]piperazine;dihydrochloride?
1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-methylpentyl]piperazine;dihydrochloride has a molecular weight of 437.76 g/mol, XLogP of 5.46, 6 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]-4-methylpentyl]piperazine;dihydrochloride is sourced from PubChem (CID 171311036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).