2-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)-1-ethyl-4-(4-fluorophenyl)piperazine

C21H24ClFN2O — CID 54278679

IUPAC2-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)-1-ethyl-4-(4-fluorophenyl)piperazine
SMILESCCN1CCN(c2ccc(F)cc2)CC1C1OCCc2cc(Cl)ccc21
InChIInChI=1S/C21H24ClFN2O/c1-2-24-10-11-25(18-6-4-17(23)5-7-18)14-20(24)21-19-8-3-16(22)13-15(19)9-12-26-21/h3-8,13,20-21H,2,9-12,14H2,1H3
InChIKeyRPFYTUFCNHOEBH-UHFFFAOYSA-N
MW374.89 g/mol
LogP4.30
Rot. Bonds3

About 2-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)-1-ethyl-4-(4-fluorophenyl)piperazine

2-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)-1-ethyl-4-(4-fluorophenyl)piperazine (PubChem CID 54278679) has the molecular formula C21H24ClFN2O and a molecular weight of 374.89 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)-1-ethyl-4-(4-fluorophenyl)piperazine.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)-1-ethyl-4-(4-fluorophenyl)piperazine
PubChem CID54278679
Molecular FormulaC21H24ClFN2O
Molecular Weight374.89 g/mol
Exact Mass374.16
IUPAC Name2-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)-1-ethyl-4-(4-fluorophenyl)piperazine
SMILESCCN1CCN(c2ccc(F)cc2)CC1C1OCCc2cc(Cl)ccc21
InChIInChI=1S/C21H24ClFN2O/c1-2-24-10-11-25(18-6-4-17(23)5-7-18)14-20(24)21-19-8-3-16(22)13-15(19)9-12-26-21/h3-8,13,20-21H,2,9-12,14H2,1H3
InChIKeyRPFYTUFCNHOEBH-UHFFFAOYSA-N
XLogP4.30
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)-1-ethyl-4-(4-fluorophenyl)piperazine?
The IUPAC name of 2-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)-1-ethyl-4-(4-fluorophenyl)piperazine (CID 54278679) is 2-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)-1-ethyl-4-(4-fluorophenyl)piperazine.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)-1-ethyl-4-(4-fluorophenyl)piperazine?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)-1-ethyl-4-(4-fluorophenyl)piperazine is CCN1CCN(c2ccc(F)cc2)CC1C1OCCc2cc(Cl)ccc21.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)-1-ethyl-4-(4-fluorophenyl)piperazine?
The InChIKey is RPFYTUFCNHOEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O/c1-2-24-10-11-25(18-6-4-17(23)5-7-18)14-20(24)21-19-8-3-16(22)13-15(19)9-12-26-21/h3-8,13,20-21H,2,9-12,14H2,1H3.
What are the key properties of 2-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)-1-ethyl-4-(4-fluorophenyl)piperazine?
2-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)-1-ethyl-4-(4-fluorophenyl)piperazine has a molecular weight of 374.89 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)-1-ethyl-4-(4-fluorophenyl)piperazine is sourced from PubChem (CID 54278679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).