1-[(1R)-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;hydrochloride

C14H18ClF5N2 — CID 171172161

IUPAC1-[(1R)-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;hydrochloride
SMILESCCC[C@H](c1c(F)c(F)c(F)c(F)c1F)N1CCNCC1.Cl
InChIInChI=1S/C14H17F5N2.ClH/c1-2-3-8(21-6-4-20-5-7-21)9-10(15)12(17)14(19)13(18)11(9)16;/h8,20H,2-7H2,1H3;1H/t8-;/m1./s1
InChIKeyMRDPNUYBFOOKKL-DDWIOCJRSA-N
MW344.76 g/mol
LogP3.55
Rot. Bonds4

About 1-[(1R)-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;hydrochloride

1-[(1R)-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;hydrochloride (PubChem CID 171172161) has the molecular formula C14H18ClF5N2 and a molecular weight of 344.76 g/mol. Its IUPAC name is 1-[(1R)-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;hydrochloride
PubChem CID171172161
Molecular FormulaC14H18ClF5N2
Molecular Weight344.76 g/mol
Exact Mass344.11
IUPAC Name1-[(1R)-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;hydrochloride
SMILESCCC[C@H](c1c(F)c(F)c(F)c(F)c1F)N1CCNCC1.Cl
InChIInChI=1S/C14H17F5N2.ClH/c1-2-3-8(21-6-4-20-5-7-21)9-10(15)12(17)14(19)13(18)11(9)16;/h8,20H,2-7H2,1H3;1H/t8-;/m1./s1
InChIKeyMRDPNUYBFOOKKL-DDWIOCJRSA-N
XLogP3.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;hydrochloride
CID 171166800
1-[(1R)-1-(2,3,4,5,6-pentafluorophenyl)pentyl]piperazine;hydrochloride
CID 171172183
1-[(1S)-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine
CID 171167033
(3S)-3-(2,3,4,5,6-pentafluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174773
1-[(1R)-1-(2,6-difluoro-3-methylphenyl)butyl]piperazine;hydrochloride
CID 171171970
1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)butyl]piperazine;hydrochloride
CID 171167598
1-[(1S)-1-(3,4,5-trifluorophenyl)butyl]piperazine;hydrochloride
CID 171164975
1-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171166846
1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butyl]piperazine
CID 171166242
3,5-difluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300143
1-[(1R)-3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]piperazine
CID 171172120
1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]piperazine
CID 171166857

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;hydrochloride (CID 171172161) is 1-[(1R)-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;hydrochloride is CCC[C@H](c1c(F)c(F)c(F)c(F)c1F)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1R)-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;hydrochloride?
The InChIKey is MRDPNUYBFOOKKL-DDWIOCJRSA-N. The full InChI is InChI=1S/C14H17F5N2.ClH/c1-2-3-8(21-6-4-20-5-7-21)9-10(15)12(17)14(19)13(18)11(9)16;/h8,20H,2-7H2,1H3;1H/t8-;/m1./s1.
What are the key properties of 1-[(1R)-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;hydrochloride?
1-[(1R)-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;hydrochloride has a molecular weight of 344.76 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;hydrochloride is sourced from PubChem (CID 171172161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).