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

C17H24ClFN2O — CID 171177883

IUPAC1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine
SMILESCCOc1c(F)cc([C@@H](C2CCC2)N2CCNCC2)cc1Cl
InChIInChI=1S/C17H24ClFN2O/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/t16-/m1/s1
InChIKeyNASCUXVFLHUZSL-MRXNPFEDSA-N
MW326.84 g/mol
LogP3.62
Rot. Bonds5

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

1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine (PubChem CID 171177883) has the molecular formula C17H24ClFN2O and a molecular weight of 326.84 g/mol. Its IUPAC name is 1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine.

Molecular Properties

Compound Name1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine
PubChem CID171177883
Molecular FormulaC17H24ClFN2O
Molecular Weight326.84 g/mol
Exact Mass326.16
IUPAC Name1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine
SMILESCCOc1c(F)cc([C@@H](C2CCC2)N2CCNCC2)cc1Cl
InChIInChI=1S/C17H24ClFN2O/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/t16-/m1/s1
InChIKeyNASCUXVFLHUZSL-MRXNPFEDSA-N
XLogP3.62
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.84
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171295925
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
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
(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethanamine
CID 171234575
(3S)-3-(3-chloro-4-ethoxy-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174813
1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)but-3-enyl]piperazine
CID 171172817
1-[(S)-(3-chloro-4-fluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
CID 171178825
1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)pent-4-enyl]piperazine
CID 171295937

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine?
The IUPAC name of 1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine (CID 171177883) is 1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine.
What is the SMILES notation for 1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine?
The canonical SMILES for 1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine is CCOc1c(F)cc([C@@H](C2CCC2)N2CCNCC2)cc1Cl.
What is the InChIKey of 1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine?
The InChIKey is NASCUXVFLHUZSL-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H24ClFN2O/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/t16-/m1/s1.
What are the key properties of 1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine?
1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine has a molecular weight of 326.84 g/mol, XLogP of 3.62, 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 is sourced from PubChem (CID 171177883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).