1-[(1S)-2-fluoro-1-pyren-1-ylethyl]piperazine

C22H21FN2 — CID 171182211

IUPAC1-[(1S)-2-fluoro-1-pyren-1-ylethyl]piperazine
SMILESFC[C@H](c1ccc2ccc3cccc4ccc1c2c34)N1CCNCC1
InChIInChI=1S/C22H21FN2/c23-14-20(25-12-10-24-11-13-25)18-8-6-17-5-4-15-2-1-3-16-7-9-19(18)22(17)21(15)16/h1-9,20,24H,10-14H2/t20-/m1/s1
InChIKeyKJTASTWAMXVIEQ-HXUWFJFHSA-N
MW332.42 g/mol
LogP4.50
Rot. Bonds3

About 1-[(1S)-2-fluoro-1-pyren-1-ylethyl]piperazine

1-[(1S)-2-fluoro-1-pyren-1-ylethyl]piperazine (PubChem CID 171182211) has the molecular formula C22H21FN2 and a molecular weight of 332.42 g/mol. Its IUPAC name is 1-[(1S)-2-fluoro-1-pyren-1-ylethyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-2-fluoro-1-pyren-1-ylethyl]piperazine
PubChem CID171182211
Molecular FormulaC22H21FN2
Molecular Weight332.42 g/mol
Exact Mass332.17
IUPAC Name1-[(1S)-2-fluoro-1-pyren-1-ylethyl]piperazine
SMILESFC[C@H](c1ccc2ccc3cccc4ccc1c2c34)N1CCNCC1
InChIInChI=1S/C22H21FN2/c23-14-20(25-12-10-24-11-13-25)18-8-6-17-5-4-15-2-1-3-16-7-9-19(18)22(17)21(15)16/h1-9,20,24H,10-14H2/t20-/m1/s1
InChIKeyKJTASTWAMXVIEQ-HXUWFJFHSA-N
XLogP4.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-pyren-1-ylpropyl]piperazine;dihydrochloride
CID 171297122
(3R)-3-piperazin-1-yl-3-pyren-1-ylpropan-1-ol
CID 171189386
(3S)-3-piperazin-1-yl-3-pyren-1-ylpropanenitrile;dihydrochloride
CID 171306470
1-[(1S)-1-pyren-1-ylhexyl]piperazine
CID 171309801
1-[(1S)-3-methyl-1-pyren-1-ylbut-3-enyl]piperazine;dihydrochloride
CID 171284535
1-[(S)-cyclopentyl(pyren-1-yl)methyl]piperazine;dihydrochloride
CID 171284515
4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]naphthalen-1-ol;dihydrochloride
CID 171279766
1-[(1R)-2-fluoro-1-(2-iodophenyl)ethyl]piperazine
CID 131345100
(2S)-2-naphthalen-1-yl-2-piperazin-1-ylethanol
CID 171183143
1-[(1S)-2-fluoro-1-(2-fluorophenyl)ethyl]piperazine;dihydrochloride
CID 171285841
1-[(1S)-1-(2,3-dimethylphenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171181800
1-[(1S)-1-anthracen-9-yl-2-fluoroethyl]piperazine;hydrochloride
CID 171181642

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-fluoro-1-pyren-1-ylethyl]piperazine?
The IUPAC name of 1-[(1S)-2-fluoro-1-pyren-1-ylethyl]piperazine (CID 171182211) is 1-[(1S)-2-fluoro-1-pyren-1-ylethyl]piperazine.
What is the SMILES notation for 1-[(1S)-2-fluoro-1-pyren-1-ylethyl]piperazine?
The canonical SMILES for 1-[(1S)-2-fluoro-1-pyren-1-ylethyl]piperazine is FC[C@H](c1ccc2ccc3cccc4ccc1c2c34)N1CCNCC1.
What is the InChIKey of 1-[(1S)-2-fluoro-1-pyren-1-ylethyl]piperazine?
The InChIKey is KJTASTWAMXVIEQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H21FN2/c23-14-20(25-12-10-24-11-13-25)18-8-6-17-5-4-15-2-1-3-16-7-9-19(18)22(17)21(15)16/h1-9,20,24H,10-14H2/t20-/m1/s1.
What are the key properties of 1-[(1S)-2-fluoro-1-pyren-1-ylethyl]piperazine?
1-[(1S)-2-fluoro-1-pyren-1-ylethyl]piperazine has a molecular weight of 332.42 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-fluoro-1-pyren-1-ylethyl]piperazine is sourced from PubChem (CID 171182211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).