1-[(S)-(3-chloro-4-fluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride

C15H21Cl2FN2 — CID 171178825

IUPAC1-[(S)-(3-chloro-4-fluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
SMILESCl.Fc1ccc([C@H](C2CCC2)N2CCNCC2)cc1Cl
InChIInChI=1S/C15H20ClFN2.ClH/c16-13-10-12(4-5-14(13)17)15(11-2-1-3-11)19-8-6-18-7-9-19;/h4-5,10-11,15,18H,1-3,6-9H2;1H/t15-;/m0./s1
InChIKeyMXTCHBUQLVYLCX-RSAXXLAASA-N
MW319.25 g/mol
LogP3.65
Rot. Bonds3

About 1-[(S)-(3-chloro-4-fluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride

1-[(S)-(3-chloro-4-fluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride (PubChem CID 171178825) has the molecular formula C15H21Cl2FN2 and a molecular weight of 319.25 g/mol. Its IUPAC name is 1-[(S)-(3-chloro-4-fluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(S)-(3-chloro-4-fluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
PubChem CID171178825
Molecular FormulaC15H21Cl2FN2
Molecular Weight319.25 g/mol
Exact Mass318.11
IUPAC Name1-[(S)-(3-chloro-4-fluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
SMILESCl.Fc1ccc([C@H](C2CCC2)N2CCNCC2)cc1Cl
InChIInChI=1S/C15H20ClFN2.ClH/c16-13-10-12(4-5-14(13)17)15(11-2-1-3-11)19-8-6-18-7-9-19;/h4-5,10-11,15,18H,1-3,6-9H2;1H/t15-;/m0./s1
InChIKeyMXTCHBUQLVYLCX-RSAXXLAASA-N
XLogP3.65
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(S)-(3-chloro-4-fluorophenyl)-cyclohexylmethyl]piperazine;hydrochloride
CID 171163414
1-[(S)-cyclobutyl-(3,4-difluorophenyl)methyl]piperazine
CID 95471659
1-[(S)-cyclopentyl-(3,4-dichlorophenyl)methyl]piperazine;dihydrochloride
CID 171274925
1-[(R)-cyclohexyl-(3,4-dichlorophenyl)methyl]piperazine;dihydrochloride
CID 171287555
1-[(S)-cyclopentyl-(3,4-difluorophenyl)methyl]piperazine
CID 95483787
1-[(R)-cyclobutyl-(4-fluoro-3-methylphenyl)methyl]piperazine
CID 95468433
1-[(S)-(4-chlorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171281574
1-[(S)-cyclobutyl-(4-fluoro-3-methoxyphenyl)methyl]piperazine;hydrochloride
CID 171179720
1-[(R)-(4-chloro-2-fluorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171288701
1-[(R)-(3-chloro-5-fluorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171289950
1-[(R)-(3-bromo-4-fluorophenyl)-cyclopentylmethyl]piperazine
CID 171168696
1-[(S)-(4-chloro-2-fluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
CID 171179117

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(3-chloro-4-fluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(S)-(3-chloro-4-fluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride (CID 171178825) is 1-[(S)-(3-chloro-4-fluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(S)-(3-chloro-4-fluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(S)-(3-chloro-4-fluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride is Cl.Fc1ccc([C@H](C2CCC2)N2CCNCC2)cc1Cl.
What is the InChIKey of 1-[(S)-(3-chloro-4-fluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride?
The InChIKey is MXTCHBUQLVYLCX-RSAXXLAASA-N. The full InChI is InChI=1S/C15H20ClFN2.ClH/c16-13-10-12(4-5-14(13)17)15(11-2-1-3-11)19-8-6-18-7-9-19;/h4-5,10-11,15,18H,1-3,6-9H2;1H/t15-;/m0./s1.
What are the key properties of 1-[(S)-(3-chloro-4-fluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride?
1-[(S)-(3-chloro-4-fluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride has a molecular weight of 319.25 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(3-chloro-4-fluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride is sourced from PubChem (CID 171178825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).