1-[(1S)-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine

C14H18F4N2 — CID 171167033

IUPAC1-[(1S)-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine
SMILESCCC[C@@H](c1c(F)c(F)cc(F)c1F)N1CCNCC1
InChIInChI=1S/C14H18F4N2/c1-2-3-11(20-6-4-19-5-7-20)12-13(17)9(15)8-10(16)14(12)18/h8,11,19H,2-7H2,1H3/t11-/m0/s1
InChIKeyLQXUAWUMBVWLPE-NSHDSACASA-N
MW290.30 g/mol
LogP2.99
Rot. Bonds4

About 1-[(1S)-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine

1-[(1S)-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine (PubChem CID 171167033) has the molecular formula C14H18F4N2 and a molecular weight of 290.30 g/mol. Its IUPAC name is 1-[(1S)-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine
PubChem CID171167033
Molecular FormulaC14H18F4N2
Molecular Weight290.30 g/mol
Exact Mass290.14
IUPAC Name1-[(1S)-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine
SMILESCCC[C@@H](c1c(F)c(F)cc(F)c1F)N1CCNCC1
InChIInChI=1S/C14H18F4N2/c1-2-3-11(20-6-4-19-5-7-20)12-13(17)9(15)8-10(16)14(12)18/h8,11,19H,2-7H2,1H3/t11-/m0/s1
InChIKeyLQXUAWUMBVWLPE-NSHDSACASA-N
XLogP2.99
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 52.99
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)-1-(2,3,5,6-tetrafluorophenyl)propyl]piperazine;hydrochloride
CID 171172241
1-[(1R)-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;hydrochloride
CID 171172161
1-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;hydrochloride
CID 171166800
1-[(1S)-1-(3,4,5-trifluorophenyl)butyl]piperazine;hydrochloride
CID 171164975
1-[(1S)-3-methyl-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine;hydrochloride
CID 171167050
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
3,5-difluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300143
1-[(1R)-3,3,3-trifluoro-1-(2,3,5,6-tetrafluorophenyl)propyl]piperazine;hydrochloride
CID 171172311
1-[(1R)-1-(2,3,4,5,6-pentafluorophenyl)pentyl]piperazine;hydrochloride
CID 171172183
1-[(1S)-1-(3,5-difluorophenyl)butyl]piperazine
CID 171164364
1-[(1R)-1-(2,3,4-trifluorophenyl)butyl]piperazine
CID 171170223

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine (CID 171167033) is 1-[(1S)-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine is CCC[C@@H](c1c(F)c(F)cc(F)c1F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine?
The InChIKey is LQXUAWUMBVWLPE-NSHDSACASA-N. The full InChI is InChI=1S/C14H18F4N2/c1-2-3-11(20-6-4-19-5-7-20)12-13(17)9(15)8-10(16)14(12)18/h8,11,19H,2-7H2,1H3/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine?
1-[(1S)-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine has a molecular weight of 290.30 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine is sourced from PubChem (CID 171167033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).