1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)ethyl]piperazine;hydrochloride

C14H21Cl2FN2O — CID 171167386

IUPAC1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)ethyl]piperazine;hydrochloride
SMILESCCOc1c(F)cc([C@H](C)N2CCNCC2)cc1Cl.Cl
InChIInChI=1S/C14H20ClFN2O.ClH/c1-3-19-14-12(15)8-11(9-13(14)16)10(2)18-6-4-17-5-7-18;/h8-10,17H,3-7H2,1-2H3;1H/t10-;/m0./s1
InChIKeyFBMUQCWJYBZICF-PPHPATTJSA-N
MW323.24 g/mol
LogP3.27
Rot. Bonds4

About 1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)ethyl]piperazine;hydrochloride

1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)ethyl]piperazine;hydrochloride (PubChem CID 171167386) has the molecular formula C14H21Cl2FN2O and a molecular weight of 323.24 g/mol. Its IUPAC name is 1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)ethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)ethyl]piperazine;hydrochloride
PubChem CID171167386
Molecular FormulaC14H21Cl2FN2O
Molecular Weight323.24 g/mol
Exact Mass322.10
IUPAC Name1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)ethyl]piperazine;hydrochloride
SMILESCCOc1c(F)cc([C@H](C)N2CCNCC2)cc1Cl.Cl
InChIInChI=1S/C14H20ClFN2O.ClH/c1-3-19-14-12(15)8-11(9-13(14)16)10(2)18-6-4-17-5-7-18;/h8-10,17H,3-7H2,1-2H3;1H/t10-;/m0./s1
InChIKeyFBMUQCWJYBZICF-PPHPATTJSA-N
XLogP3.27
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentyl]piperazine
CID 171310503
1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171177876
(3S)-3-(3-chloro-4-ethoxy-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174813
1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethyl]piperazine
CID 171295923
1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropyl]piperazine
CID 171177875
1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171295925
(4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171174064
1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)but-3-enyl]piperazine
CID 171172817
1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine
CID 171177883
1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclohexylmethyl]piperazine
CID 171167483
1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)pent-4-enyl]piperazine
CID 171295937
1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine
CID 171177891

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)ethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)ethyl]piperazine;hydrochloride (CID 171167386) is 1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)ethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)ethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)ethyl]piperazine;hydrochloride is CCOc1c(F)cc([C@H](C)N2CCNCC2)cc1Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)ethyl]piperazine;hydrochloride?
The InChIKey is FBMUQCWJYBZICF-PPHPATTJSA-N. The full InChI is InChI=1S/C14H20ClFN2O.ClH/c1-3-19-14-12(15)8-11(9-13(14)16)10(2)18-6-4-17-5-7-18;/h8-10,17H,3-7H2,1-2H3;1H/t10-;/m0./s1.
What are the key properties of 1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)ethyl]piperazine;hydrochloride?
1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)ethyl]piperazine;hydrochloride has a molecular weight of 323.24 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)ethyl]piperazine;hydrochloride is sourced from PubChem (CID 171167386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).