1-[(1S)-2-cyclopropyl-1-(2,3,4,5,6-pentafluorophenyl)ethyl]piperazine

C15H17F5N2 — CID 171166805

IUPAC1-[(1S)-2-cyclopropyl-1-(2,3,4,5,6-pentafluorophenyl)ethyl]piperazine
SMILESFc1c(F)c(F)c([C@H](CC2CC2)N2CCNCC2)c(F)c1F
InChIInChI=1S/C15H17F5N2/c16-11-10(12(17)14(19)15(20)13(11)18)9(7-8-1-2-8)22-5-3-21-4-6-22/h8-9,21H,1-7H2/t9-/m0/s1
InChIKeyILMAGCAXTDVLNW-VIFPVBQESA-N
MW320.31 g/mol
LogP3.13
Rot. Bonds4

About 1-[(1S)-2-cyclopropyl-1-(2,3,4,5,6-pentafluorophenyl)ethyl]piperazine

1-[(1S)-2-cyclopropyl-1-(2,3,4,5,6-pentafluorophenyl)ethyl]piperazine (PubChem CID 171166805) has the molecular formula C15H17F5N2 and a molecular weight of 320.31 g/mol. Its IUPAC name is 1-[(1S)-2-cyclopropyl-1-(2,3,4,5,6-pentafluorophenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-2-cyclopropyl-1-(2,3,4,5,6-pentafluorophenyl)ethyl]piperazine
PubChem CID171166805
Molecular FormulaC15H17F5N2
Molecular Weight320.31 g/mol
Exact Mass320.13
IUPAC Name1-[(1S)-2-cyclopropyl-1-(2,3,4,5,6-pentafluorophenyl)ethyl]piperazine
SMILESFc1c(F)c(F)c([C@H](CC2CC2)N2CCNCC2)c(F)c1F
InChIInChI=1S/C15H17F5N2/c16-11-10(12(17)14(19)15(20)13(11)18)9(7-8-1-2-8)22-5-3-21-4-6-22/h8-9,21H,1-7H2/t9-/m0/s1
InChIKeyILMAGCAXTDVLNW-VIFPVBQESA-N
XLogP3.13
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 53.13
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)-2-cyclopropyl-1-(3,6-dichloro-2-fluorophenyl)ethyl]piperazine;dihydrochloride
CID 171283788
1-[(1R)-2-cyclopropyl-1-(2,4,6-trifluorophenyl)ethyl]piperazine
CID 171169981
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,4,5-trifluorophenol;dihydrochloride
CID 171298785
1-[(1R)-2-cyclopropyl-1-(2,4,6-trifluorophenyl)ethyl]piperazine;hydrochloride
CID 171169982
1-[(1R)-2-cyclopropyl-1-(2,3-dichloro-6-fluorophenyl)ethyl]piperazine
CID 171173184
1-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]piperazine;dihydrochloride
CID 171273249
1-[(1R)-2-cyclopropyl-1-(2,6-dichlorophenyl)ethyl]piperazine
CID 171284986
1-[(1S)-2-cyclopropyl-1-(2,4,6-trimethylphenyl)ethyl]piperazine;dihydrochloride
CID 171277972
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,3,5-triol
CID 171284684
6-bromo-2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol
CID 171300464
1-[(1S)-1-(2-chloro-6-fluorophenyl)-2-cyclopropylethyl]piperazine;dihydrochloride
CID 171274071
1-[(1R)-3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]piperazine
CID 171172120

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-cyclopropyl-1-(2,3,4,5,6-pentafluorophenyl)ethyl]piperazine?
The IUPAC name of 1-[(1S)-2-cyclopropyl-1-(2,3,4,5,6-pentafluorophenyl)ethyl]piperazine (CID 171166805) is 1-[(1S)-2-cyclopropyl-1-(2,3,4,5,6-pentafluorophenyl)ethyl]piperazine.
What is the SMILES notation for 1-[(1S)-2-cyclopropyl-1-(2,3,4,5,6-pentafluorophenyl)ethyl]piperazine?
The canonical SMILES for 1-[(1S)-2-cyclopropyl-1-(2,3,4,5,6-pentafluorophenyl)ethyl]piperazine is Fc1c(F)c(F)c([C@H](CC2CC2)N2CCNCC2)c(F)c1F.
What is the InChIKey of 1-[(1S)-2-cyclopropyl-1-(2,3,4,5,6-pentafluorophenyl)ethyl]piperazine?
The InChIKey is ILMAGCAXTDVLNW-VIFPVBQESA-N. The full InChI is InChI=1S/C15H17F5N2/c16-11-10(12(17)14(19)15(20)13(11)18)9(7-8-1-2-8)22-5-3-21-4-6-22/h8-9,21H,1-7H2/t9-/m0/s1.
What are the key properties of 1-[(1S)-2-cyclopropyl-1-(2,3,4,5,6-pentafluorophenyl)ethyl]piperazine?
1-[(1S)-2-cyclopropyl-1-(2,3,4,5,6-pentafluorophenyl)ethyl]piperazine has a molecular weight of 320.31 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-cyclopropyl-1-(2,3,4,5,6-pentafluorophenyl)ethyl]piperazine is sourced from PubChem (CID 171166805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).