1-[(1R)-4-methyl-1-(2,3,5-trifluorophenyl)pentyl]piperazine;dihydrochloride

C16H25Cl2F3N2 — CID 171310928

IUPAC1-[(1R)-4-methyl-1-(2,3,5-trifluorophenyl)pentyl]piperazine;dihydrochloride
SMILESCC(C)CC[C@H](c1cc(F)cc(F)c1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23F3N2.2ClH/c1-11(2)3-4-15(21-7-5-20-6-8-21)13-9-12(17)10-14(18)16(13)19;;/h9-11,15,20H,3-8H2,1-2H3;2*1H/t15-;;/m1../s1
InChIKeyHAROQAAIAWBDRW-QCUBGVIVSA-N
MW373.29 g/mol
LogP4.33
Rot. Bonds5

About 1-[(1R)-4-methyl-1-(2,3,5-trifluorophenyl)pentyl]piperazine;dihydrochloride

1-[(1R)-4-methyl-1-(2,3,5-trifluorophenyl)pentyl]piperazine;dihydrochloride (PubChem CID 171310928) has the molecular formula C16H25Cl2F3N2 and a molecular weight of 373.29 g/mol. Its IUPAC name is 1-[(1R)-4-methyl-1-(2,3,5-trifluorophenyl)pentyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-4-methyl-1-(2,3,5-trifluorophenyl)pentyl]piperazine;dihydrochloride
PubChem CID171310928
Molecular FormulaC16H25Cl2F3N2
Molecular Weight373.29 g/mol
Exact Mass372.13
IUPAC Name1-[(1R)-4-methyl-1-(2,3,5-trifluorophenyl)pentyl]piperazine;dihydrochloride
SMILESCC(C)CC[C@H](c1cc(F)cc(F)c1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23F3N2.2ClH/c1-11(2)3-4-15(21-7-5-20-6-8-21)13-9-12(17)10-14(18)16(13)19;;/h9-11,15,20H,3-8H2,1-2H3;2*1H/t15-;;/m1../s1
InChIKeyHAROQAAIAWBDRW-QCUBGVIVSA-N
XLogP4.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-3-fluoro-1-(2,3,5-trifluorophenyl)propyl]piperazine;hydrochloride
CID 171170108
1-[(1R)-1-(2,3,5-trifluorophenyl)hexyl]piperazine;dihydrochloride
CID 171307818
1-[(1S)-1-(2,3,5-trifluorophenyl)hexyl]piperazine;dihydrochloride
CID 171309116
1-[(1R)-1-(2,3,5-trifluorophenyl)pentyl]piperazine
CID 171170039
1-[(1R)-4-methyl-1-(2,4,6-trifluorophenyl)pentyl]piperazine
CID 171310915
1-[(1R)-1-(2,3,5-trifluorophenyl)hexyl]piperazine
CID 171170057
1-[(1R)-1-(2,3,5-trifluorophenyl)hept-6-enyl]piperazine
CID 171170071
3-fluoro-4-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310658
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride
CID 171311008
1-[(1S)-2-methyl-1-(2,3,5-trifluorophenyl)butyl]piperazine
CID 171305310
1-[(1R)-1-(3-chloro-5-fluorophenyl)-4-methylpentyl]piperazine
CID 171310903
1-[(1S)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171310315

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-4-methyl-1-(2,3,5-trifluorophenyl)pentyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-4-methyl-1-(2,3,5-trifluorophenyl)pentyl]piperazine;dihydrochloride (CID 171310928) is 1-[(1R)-4-methyl-1-(2,3,5-trifluorophenyl)pentyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-4-methyl-1-(2,3,5-trifluorophenyl)pentyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-4-methyl-1-(2,3,5-trifluorophenyl)pentyl]piperazine;dihydrochloride is CC(C)CC[C@H](c1cc(F)cc(F)c1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-4-methyl-1-(2,3,5-trifluorophenyl)pentyl]piperazine;dihydrochloride?
The InChIKey is HAROQAAIAWBDRW-QCUBGVIVSA-N. The full InChI is InChI=1S/C16H23F3N2.2ClH/c1-11(2)3-4-15(21-7-5-20-6-8-21)13-9-12(17)10-14(18)16(13)19;;/h9-11,15,20H,3-8H2,1-2H3;2*1H/t15-;;/m1../s1.
What are the key properties of 1-[(1R)-4-methyl-1-(2,3,5-trifluorophenyl)pentyl]piperazine;dihydrochloride?
1-[(1R)-4-methyl-1-(2,3,5-trifluorophenyl)pentyl]piperazine;dihydrochloride has a molecular weight of 373.29 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-4-methyl-1-(2,3,5-trifluorophenyl)pentyl]piperazine;dihydrochloride is sourced from PubChem (CID 171310928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).