1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride

C15H21Cl2F3N2O — CID 171177876

IUPAC1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
SMILESCCOc1c(F)cc([C@@H](CC(F)F)N2CCNCC2)cc1Cl.Cl
InChIInChI=1S/C15H20ClF3N2O.ClH/c1-2-22-15-11(16)7-10(8-12(15)17)13(9-14(18)19)21-5-3-20-4-6-21;/h7-8,13-14,20H,2-6,9H2,1H3;1H/t13-;/m1./s1
InChIKeyYIJDXPSAXXCPMU-BTQNPOSSSA-N
MW373.25 g/mol
LogP3.90
Rot. Bonds6

About 1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride

1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride (PubChem CID 171177876) has the molecular formula C15H21Cl2F3N2O and a molecular weight of 373.25 g/mol. Its IUPAC name is 1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
PubChem CID171177876
Molecular FormulaC15H21Cl2F3N2O
Molecular Weight373.25 g/mol
Exact Mass372.10
IUPAC Name1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
SMILESCCOc1c(F)cc([C@@H](CC(F)F)N2CCNCC2)cc1Cl.Cl
InChIInChI=1S/C15H20ClF3N2O.ClH/c1-2-22-15-11(16)7-10(8-12(15)17)13(9-14(18)19)21-5-3-20-4-6-21;/h7-8,13-14,20H,2-6,9H2,1H3;1H/t13-;/m1./s1
InChIKeyYIJDXPSAXXCPMU-BTQNPOSSSA-N
XLogP3.90
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropyl]piperazine
CID 171177875
(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)ethyl]piperazine;hydrochloride
CID 171167386
1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentyl]piperazine
CID 171310503
(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-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)pent-4-enyl]piperazine
CID 171295937
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)-cyclohexylmethyl]piperazine
CID 171167483
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-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride (CID 171177876) is 1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride is CCOc1c(F)cc([C@@H](CC(F)F)N2CCNCC2)cc1Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride?
The InChIKey is YIJDXPSAXXCPMU-BTQNPOSSSA-N. The full InChI is InChI=1S/C15H20ClF3N2O.ClH/c1-2-22-15-11(16)7-10(8-12(15)17)13(9-14(18)19)21-5-3-20-4-6-21;/h7-8,13-14,20H,2-6,9H2,1H3;1H/t13-;/m1./s1.
What are the key properties of 1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride?
1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride has a molecular weight of 373.25 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride is sourced from PubChem (CID 171177876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).