(4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride

C16H25Cl2FN2O2 — CID 171174064

IUPAC(4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
SMILESCCOc1c(F)cc([C@@H](CCCO)N2CCNCC2)cc1Cl.Cl
InChIInChI=1S/C16H24ClFN2O2.ClH/c1-2-22-16-13(17)10-12(11-14(16)18)15(4-3-9-21)20-7-5-19-6-8-20;/h10-11,15,19,21H,2-9H2,1H3;1H/t15-;/m1./s1
InChIKeyPCRNYPQMXHZQAX-XFULWGLBSA-N
MW367.29 g/mol
LogP3.02
Rot. Bonds7

About (4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride

(4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride (PubChem CID 171174064) has the molecular formula C16H25Cl2FN2O2 and a molecular weight of 367.29 g/mol. Its IUPAC name is (4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride.

Molecular Properties

Compound Name(4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
PubChem CID171174064
Molecular FormulaC16H25Cl2FN2O2
Molecular Weight367.29 g/mol
Exact Mass366.13
IUPAC Name(4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
SMILESCCOc1c(F)cc([C@@H](CCCO)N2CCNCC2)cc1Cl.Cl
InChIInChI=1S/C16H24ClFN2O2.ClH/c1-2-22-16-13(17)10-12(11-14(16)18)15(4-3-9-21)20-7-5-19-6-8-20;/h10-11,15,19,21H,2-9H2,1H3;1H/t15-;/m1./s1
InChIKeyPCRNYPQMXHZQAX-XFULWGLBSA-N
XLogP3.02
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(3-chloro-4-ethoxy-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174813
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
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)but-3-enyl]piperazine
CID 171172817
(4S)-4-piperazin-1-yl-4-(3,4,5-trifluorophenyl)butan-1-ol;hydrochloride
CID 171174457
1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethyl]piperazine
CID 171295923
1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171295925
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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride?
The IUPAC name of (4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride (CID 171174064) is (4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride.
What is the SMILES notation for (4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride?
The canonical SMILES for (4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride is CCOc1c(F)cc([C@@H](CCCO)N2CCNCC2)cc1Cl.Cl.
What is the InChIKey of (4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride?
The InChIKey is PCRNYPQMXHZQAX-XFULWGLBSA-N. The full InChI is InChI=1S/C16H24ClFN2O2.ClH/c1-2-22-16-13(17)10-12(11-14(16)18)15(4-3-9-21)20-7-5-19-6-8-20;/h10-11,15,19,21H,2-9H2,1H3;1H/t15-;/m1./s1.
What are the key properties of (4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride?
(4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride has a molecular weight of 367.29 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride is sourced from PubChem (CID 171174064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).