1-[2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-fluorophenyl)ethyl]piperazine

C21H25FN2O — CID 67555314

IUPAC1-[2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-fluorophenyl)ethyl]piperazine
SMILESFc1ccc(C(CC2OCCc3ccccc32)N2CCNCC2)cc1
InChIInChI=1S/C21H25FN2O/c22-18-7-5-17(6-8-18)20(24-12-10-23-11-13-24)15-21-19-4-2-1-3-16(19)9-14-25-21/h1-8,20-21,23H,9-15H2
InChIKeyCLJOSVCQZRGSFA-UHFFFAOYSA-N
MW340.44 g/mol
LogP3.48
Rot. Bonds4

About 1-[2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-fluorophenyl)ethyl]piperazine

1-[2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-fluorophenyl)ethyl]piperazine (PubChem CID 67555314) has the molecular formula C21H25FN2O and a molecular weight of 340.44 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-fluorophenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-fluorophenyl)ethyl]piperazine
PubChem CID67555314
Molecular FormulaC21H25FN2O
Molecular Weight340.44 g/mol
Exact Mass340.20
IUPAC Name1-[2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-fluorophenyl)ethyl]piperazine
SMILESFc1ccc(C(CC2OCCc3ccccc32)N2CCNCC2)cc1
InChIInChI=1S/C21H25FN2O/c22-18-7-5-17(6-8-18)20(24-12-10-23-11-13-24)15-21-19-4-2-1-3-16(19)9-14-25-21/h1-8,20-21,23H,9-15H2
InChIKeyCLJOSVCQZRGSFA-UHFFFAOYSA-N
XLogP3.48
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(3,4-dichlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine
CID 67556712
1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-phenylmethoxyphenyl)ethyl]piperazine
CID 67555661
1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-butoxyphenyl)ethyl]piperazine
CID 67556192
1-(3-bromo-4-fluorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
CID 82790181
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-(4-fluorophenyl)piperazine;dihydrochloride
CID 23288788
1-[(1R)-1-(4-fluorophenyl)propyl]piperazine
CID 28798751
2-(4-fluorophenyl)-2-piperazin-1-ylethanol
CID 11972041
1-[(1S)-4,4,4-trifluoro-1-(4-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171302367
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173429
[2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-iodophenyl)ethyl]hydrazine
CID 114985317
[2-(3,4-dihydro-1H-isochromen-1-yl)-1-(3-fluorophenyl)ethyl]hydrazine
CID 114984506
(2R)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide
CID 92606011

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-fluorophenyl)ethyl]piperazine?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-fluorophenyl)ethyl]piperazine (CID 67555314) is 1-[2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-fluorophenyl)ethyl]piperazine.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-fluorophenyl)ethyl]piperazine?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-fluorophenyl)ethyl]piperazine is Fc1ccc(C(CC2OCCc3ccccc32)N2CCNCC2)cc1.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-fluorophenyl)ethyl]piperazine?
The InChIKey is CLJOSVCQZRGSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O/c22-18-7-5-17(6-8-18)20(24-12-10-23-11-13-24)15-21-19-4-2-1-3-16(19)9-14-25-21/h1-8,20-21,23H,9-15H2.
What are the key properties of 1-[2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-fluorophenyl)ethyl]piperazine?
1-[2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-fluorophenyl)ethyl]piperazine has a molecular weight of 340.44 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-fluorophenyl)ethyl]piperazine is sourced from PubChem (CID 67555314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).