1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride

C17H26Cl3FN2O — CID 171295925

IUPAC1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride
SMILESCCOc1c(F)cc([C@@H](C2CCC2)N2CCNCC2)cc1Cl.Cl.Cl
InChIInChI=1S/C17H24ClFN2O.2ClH/c1-2-22-17-14(18)10-13(11-15(17)19)16(12-4-3-5-12)21-8-6-20-7-9-21;;/h10-12,16,20H,2-9H2,1H3;2*1H/t16-;;/m1../s1
InChIKeyMYAKTFOHMAJWHF-GGMCWBHBSA-N
MW399.77 g/mol
LogP4.47
Rot. Bonds5

About 1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride

1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride (PubChem CID 171295925) has the molecular formula C17H26Cl3FN2O and a molecular weight of 399.77 g/mol. Its IUPAC name is 1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride
PubChem CID171295925
Molecular FormulaC17H26Cl3FN2O
Molecular Weight399.77 g/mol
Exact Mass398.11
IUPAC Name1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride
SMILESCCOc1c(F)cc([C@@H](C2CCC2)N2CCNCC2)cc1Cl.Cl.Cl
InChIInChI=1S/C17H24ClFN2O.2ClH/c1-2-22-17-14(18)10-13(11-15(17)19)16(12-4-3-5-12)21-8-6-20-7-9-21;;/h10-12,16,20H,2-9H2,1H3;2*1H/t16-;;/m1../s1
InChIKeyMYAKTFOHMAJWHF-GGMCWBHBSA-N
XLogP4.47
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.77
LogP ≤ 54.47
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)-cyclopropylmethyl]piperazine
CID 171295923
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)-3,3-difluoropropyl]piperazine
CID 171177875
(3S)-3-(3-chloro-4-ethoxy-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174813
1-[(S)-(3-chloro-4-fluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
CID 171178825
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
(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethanamine
CID 171234575
1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)but-3-enyl]piperazine
CID 171172817

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride (CID 171295925) is 1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride is CCOc1c(F)cc([C@@H](C2CCC2)N2CCNCC2)cc1Cl.Cl.Cl.
What is the InChIKey of 1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride?
The InChIKey is MYAKTFOHMAJWHF-GGMCWBHBSA-N. The full InChI is InChI=1S/C17H24ClFN2O.2ClH/c1-2-22-17-14(18)10-13(11-15(17)19)16(12-4-3-5-12)21-8-6-20-7-9-21;;/h10-12,16,20H,2-9H2,1H3;2*1H/t16-;;/m1../s1.
What are the key properties of 1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride?
1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride has a molecular weight of 399.77 g/mol, XLogP of 4.47, 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)-cyclobutylmethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171295925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).