1-[(R)-(3-bromo-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride

C15H20BrClF2N2 — CID 171176169

IUPAC1-[(R)-(3-bromo-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
SMILESCl.Fc1ccc(Br)c(F)c1[C@@H](C1CCC1)N1CCNCC1
InChIInChI=1S/C15H19BrF2N2.ClH/c16-11-4-5-12(17)13(14(11)18)15(10-2-1-3-10)20-8-6-19-7-9-20;/h4-5,10,15,19H,1-3,6-9H2;1H/t15-;/m1./s1
InChIKeyCHNVVLFFOMMQQZ-XFULWGLBSA-N
MW381.69 g/mol
LogP3.90
Rot. Bonds3

About 1-[(R)-(3-bromo-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride

1-[(R)-(3-bromo-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride (PubChem CID 171176169) has the molecular formula C15H20BrClF2N2 and a molecular weight of 381.69 g/mol. Its IUPAC name is 1-[(R)-(3-bromo-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(R)-(3-bromo-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
PubChem CID171176169
Molecular FormulaC15H20BrClF2N2
Molecular Weight381.69 g/mol
Exact Mass380.05
IUPAC Name1-[(R)-(3-bromo-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
SMILESCl.Fc1ccc(Br)c(F)c1[C@@H](C1CCC1)N1CCNCC1
InChIInChI=1S/C15H19BrF2N2.ClH/c16-11-4-5-12(17)13(14(11)18)15(10-2-1-3-10)20-8-6-19-7-9-20;/h4-5,10,15,19H,1-3,6-9H2;1H/t15-;/m1./s1
InChIKeyCHNVVLFFOMMQQZ-XFULWGLBSA-N
XLogP3.90
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.69
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(S)-(3-bromo-2,6-difluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride
CID 171277699
1-[(R)-(3-bromo-2,6-difluorophenyl)-(oxan-4-yl)methyl]piperazine
CID 171290327
1-[(S)-cyclohexyl-(2,3,6-trifluorophenyl)methyl]piperazine;hydrochloride
CID 171164678
1-[(R)-cyclopentyl-(2,3,6-trifluorophenyl)methyl]piperazine
CID 171170017
1-[(R)-(3-chloro-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
CID 171176993
1-[(S)-(3-chloro-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
CID 171180317
1-[(S)-cyclopentyl-(2,6-difluoro-3-methylphenyl)methyl]piperazine;hydrochloride
CID 171166678
1-[(R)-cyclopentyl-(2,6-difluoro-3-methylphenyl)methyl]piperazine;hydrochloride
CID 171171848
1-[(S)-cyclopropyl-(2,3,6-trifluorophenyl)methyl]piperazine
CID 171277670
1-[(R)-cyclohexyl-(2,6-difluoro-3-methylphenyl)methyl]piperazine;dihydrochloride
CID 171293020
1-[(S)-cyclobutyl-(2,6-difluorophenyl)methyl]piperazine
CID 171179290
1-[(S)-(2-chloro-3,6-difluorophenyl)-cyclobutylmethyl]piperazine
CID 171180450

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(3-bromo-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(R)-(3-bromo-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride (CID 171176169) is 1-[(R)-(3-bromo-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(R)-(3-bromo-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(R)-(3-bromo-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride is Cl.Fc1ccc(Br)c(F)c1[C@@H](C1CCC1)N1CCNCC1.
What is the InChIKey of 1-[(R)-(3-bromo-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride?
The InChIKey is CHNVVLFFOMMQQZ-XFULWGLBSA-N. The full InChI is InChI=1S/C15H19BrF2N2.ClH/c16-11-4-5-12(17)13(14(11)18)15(10-2-1-3-10)20-8-6-19-7-9-20;/h4-5,10,15,19H,1-3,6-9H2;1H/t15-;/m1./s1.
What are the key properties of 1-[(R)-(3-bromo-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride?
1-[(R)-(3-bromo-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride has a molecular weight of 381.69 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(3-bromo-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride is sourced from PubChem (CID 171176169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).