(3S)-3-(3-chloro-4-ethoxy-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride

C15H23Cl2FN2O2 — CID 171174813

IUPAC(3S)-3-(3-chloro-4-ethoxy-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCCOc1c(F)cc([C@H](CCO)N2CCNCC2)cc1Cl.Cl
InChIInChI=1S/C15H22ClFN2O2.ClH/c1-2-21-15-12(16)9-11(10-13(15)17)14(3-8-20)19-6-4-18-5-7-19;/h9-10,14,18,20H,2-8H2,1H3;1H/t14-;/m0./s1
InChIKeyZMTUYHVOOJBXIB-UQKRIMTDSA-N
MW353.27 g/mol
LogP2.63
Rot. Bonds6

About (3S)-3-(3-chloro-4-ethoxy-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride

(3S)-3-(3-chloro-4-ethoxy-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171174813) has the molecular formula C15H23Cl2FN2O2 and a molecular weight of 353.27 g/mol. Its IUPAC name is (3S)-3-(3-chloro-4-ethoxy-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-(3-chloro-4-ethoxy-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171174813
Molecular FormulaC15H23Cl2FN2O2
Molecular Weight353.27 g/mol
Exact Mass352.11
IUPAC Name(3S)-3-(3-chloro-4-ethoxy-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCCOc1c(F)cc([C@H](CCO)N2CCNCC2)cc1Cl.Cl
InChIInChI=1S/C15H22ClFN2O2.ClH/c1-2-21-15-12(16)9-11(10-13(15)17)14(3-8-20)19-6-4-18-5-7-19;/h9-10,14,18,20H,2-8H2,1H3;1H/t14-;/m0./s1
InChIKeyZMTUYHVOOJBXIB-UQKRIMTDSA-N
XLogP2.63
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171174064
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
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
1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclohexylmethyl]piperazine
CID 171167483

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-chloro-4-ethoxy-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-(3-chloro-4-ethoxy-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171174813) is (3S)-3-(3-chloro-4-ethoxy-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-(3-chloro-4-ethoxy-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-(3-chloro-4-ethoxy-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride is CCOc1c(F)cc([C@H](CCO)N2CCNCC2)cc1Cl.Cl.
What is the InChIKey of (3S)-3-(3-chloro-4-ethoxy-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is ZMTUYHVOOJBXIB-UQKRIMTDSA-N. The full InChI is InChI=1S/C15H22ClFN2O2.ClH/c1-2-21-15-12(16)9-11(10-13(15)17)14(3-8-20)19-6-4-18-5-7-19;/h9-10,14,18,20H,2-8H2,1H3;1H/t14-;/m0./s1.
What are the key properties of (3S)-3-(3-chloro-4-ethoxy-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3S)-3-(3-chloro-4-ethoxy-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 353.27 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-chloro-4-ethoxy-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171174813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).