1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentyl]piperazine

C18H28ClFN2O — CID 171310503

IUPAC1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentyl]piperazine
SMILESCCOc1c(F)cc([C@H](CCC(C)C)N2CCNCC2)cc1Cl
InChIInChI=1S/C18H28ClFN2O/c1-4-23-18-15(19)11-14(12-16(18)20)17(6-5-13(2)3)22-9-7-21-8-10-22/h11-13,17,21H,4-10H2,1-3H3/t17-/m0/s1
InChIKeyWNLHAIUAJMJCPI-KRWDZBQOSA-N
MW342.89 g/mol
LogP4.26
Rot. Bonds7

About 1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentyl]piperazine

1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentyl]piperazine (PubChem CID 171310503) has the molecular formula C18H28ClFN2O and a molecular weight of 342.89 g/mol. Its IUPAC name is 1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentyl]piperazine
PubChem CID171310503
Molecular FormulaC18H28ClFN2O
Molecular Weight342.89 g/mol
Exact Mass342.19
IUPAC Name1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentyl]piperazine
SMILESCCOc1c(F)cc([C@H](CCC(C)C)N2CCNCC2)cc1Cl
InChIInChI=1S/C18H28ClFN2O/c1-4-23-18-15(19)11-14(12-16(18)20)17(6-5-13(2)3)22-9-7-21-8-10-22/h11-13,17,21H,4-10H2,1-3H3/t17-/m0/s1
InChIKeyWNLHAIUAJMJCPI-KRWDZBQOSA-N
XLogP4.26
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.89
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(3-chloro-4-ethoxy-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174813
(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)pent-4-enyl]piperazine
CID 171295937
1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropyl]piperazine
CID 171177875
1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)ethyl]piperazine;hydrochloride
CID 171167386
1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171177876
1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)but-3-enyl]piperazine
CID 171172817
1-[(1S)-1-(4-chloro-3-fluorophenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310312
1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethyl]piperazine
CID 171295923
1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine
CID 171177883
1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine
CID 171177891
1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclohexylmethyl]piperazine
CID 171167483

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentyl]piperazine?
The IUPAC name of 1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentyl]piperazine (CID 171310503) is 1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentyl]piperazine is CCOc1c(F)cc([C@H](CCC(C)C)N2CCNCC2)cc1Cl.
What is the InChIKey of 1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentyl]piperazine?
The InChIKey is WNLHAIUAJMJCPI-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H28ClFN2O/c1-4-23-18-15(19)11-14(12-16(18)20)17(6-5-13(2)3)22-9-7-21-8-10-22/h11-13,17,21H,4-10H2,1-3H3/t17-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentyl]piperazine?
1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentyl]piperazine has a molecular weight of 342.89 g/mol, XLogP of 4.26, 7 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)-4-methylpentyl]piperazine is sourced from PubChem (CID 171310503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).