1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethyl]piperazine

C16H22ClFN2O — CID 171295923

IUPAC1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethyl]piperazine
SMILESCCOc1c(F)cc([C@@H](C2CC2)N2CCNCC2)cc1Cl
InChIInChI=1S/C16H22ClFN2O/c1-2-21-16-13(17)9-12(10-14(16)18)15(11-3-4-11)20-7-5-19-6-8-20/h9-11,15,19H,2-8H2,1H3/t15-/m1/s1
InChIKeyXOQTYXBZSQRVKN-OAHLLOKOSA-N
MW312.82 g/mol
LogP3.23
Rot. Bonds5

About 1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethyl]piperazine

1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethyl]piperazine (PubChem CID 171295923) has the molecular formula C16H22ClFN2O and a molecular weight of 312.82 g/mol. Its IUPAC name is 1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethyl]piperazine.

Molecular Properties

Compound Name1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethyl]piperazine
PubChem CID171295923
Molecular FormulaC16H22ClFN2O
Molecular Weight312.82 g/mol
Exact Mass312.14
IUPAC Name1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethyl]piperazine
SMILESCCOc1c(F)cc([C@@H](C2CC2)N2CCNCC2)cc1Cl
InChIInChI=1S/C16H22ClFN2O/c1-2-21-16-13(17)9-12(10-14(16)18)15(11-3-4-11)20-7-5-19-6-8-20/h9-11,15,19H,2-8H2,1H3/t15-/m1/s1
InChIKeyXOQTYXBZSQRVKN-OAHLLOKOSA-N
XLogP3.23
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171295925
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
CID 171177875
1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171177876
1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentyl]piperazine
CID 171310503
1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)but-3-enyl]piperazine
CID 171172817
(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-[(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-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethyl]piperazine?
The IUPAC name of 1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethyl]piperazine (CID 171295923) is 1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethyl]piperazine.
What is the SMILES notation for 1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethyl]piperazine?
The canonical SMILES for 1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethyl]piperazine is CCOc1c(F)cc([C@@H](C2CC2)N2CCNCC2)cc1Cl.
What is the InChIKey of 1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethyl]piperazine?
The InChIKey is XOQTYXBZSQRVKN-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H22ClFN2O/c1-2-21-16-13(17)9-12(10-14(16)18)15(11-3-4-11)20-7-5-19-6-8-20/h9-11,15,19H,2-8H2,1H3/t15-/m1/s1.
What are the key properties of 1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethyl]piperazine?
1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethyl]piperazine has a molecular weight of 312.82 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethyl]piperazine is sourced from PubChem (CID 171295923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).