1-[(S)-(2-bromo-4-fluorophenyl)-cyclohexylmethyl]piperazine;hydrochloride

C17H25BrClFN2 — CID 171163412

IUPAC1-[(S)-(2-bromo-4-fluorophenyl)-cyclohexylmethyl]piperazine;hydrochloride
SMILESCl.Fc1ccc([C@H](C2CCCCC2)N2CCNCC2)c(Br)c1
InChIInChI=1S/C17H24BrFN2.ClH/c18-16-12-14(19)6-7-15(16)17(13-4-2-1-3-5-13)21-10-8-20-9-11-21;/h6-7,12-13,17,20H,1-5,8-11H2;1H/t17-;/m0./s1
InChIKeyVHAGTXIPWKNOQB-LMOVPXPDSA-N
MW391.76 g/mol
LogP4.54
Rot. Bonds3

About 1-[(S)-(2-bromo-4-fluorophenyl)-cyclohexylmethyl]piperazine;hydrochloride

1-[(S)-(2-bromo-4-fluorophenyl)-cyclohexylmethyl]piperazine;hydrochloride (PubChem CID 171163412) has the molecular formula C17H25BrClFN2 and a molecular weight of 391.76 g/mol. Its IUPAC name is 1-[(S)-(2-bromo-4-fluorophenyl)-cyclohexylmethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(S)-(2-bromo-4-fluorophenyl)-cyclohexylmethyl]piperazine;hydrochloride
PubChem CID171163412
Molecular FormulaC17H25BrClFN2
Molecular Weight391.76 g/mol
Exact Mass390.09
IUPAC Name1-[(S)-(2-bromo-4-fluorophenyl)-cyclohexylmethyl]piperazine;hydrochloride
SMILESCl.Fc1ccc([C@H](C2CCCCC2)N2CCNCC2)c(Br)c1
InChIInChI=1S/C17H24BrFN2.ClH/c18-16-12-14(19)6-7-15(16)17(13-4-2-1-3-5-13)21-10-8-20-9-11-21;/h6-7,12-13,17,20H,1-5,8-11H2;1H/t17-;/m0./s1
InChIKeyVHAGTXIPWKNOQB-LMOVPXPDSA-N
XLogP4.54
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.76
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(S)-(2-bromo-4-fluorophenyl)-cyclopentylmethyl]piperazine
CID 171163387
1-[(R)-(2-bromo-4-fluorophenyl)-cyclopentylmethyl]piperazine
CID 171168923
1-[(R)-(2-bromo-5-fluorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171288497
1-[(R)-(2-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine
CID 171169175
1-[(S)-(2-bromo-4-chlorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride
CID 171276766
1-[(S)-(2-chloro-4-fluorophenyl)-cyclohexylmethyl]piperazine
CID 171164424
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol;hydrochloride
CID 171168246
1-[(S)-(2-chloro-5-fluorophenyl)-cyclohexylmethyl]piperazine
CID 171164473
1-[cyclobutyl-(2,4-difluorophenyl)methyl]piperazine
CID 82304452
2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol
CID 171300614
1-[(S)-cyclobutyl-(4-fluoro-2-methylphenyl)methyl]piperazine;dihydrochloride
CID 171275263
1-[(S)-(2-chloro-5-fluorophenyl)-cyclopentylmethyl]piperazine
CID 171164593

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2-bromo-4-fluorophenyl)-cyclohexylmethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(S)-(2-bromo-4-fluorophenyl)-cyclohexylmethyl]piperazine;hydrochloride (CID 171163412) is 1-[(S)-(2-bromo-4-fluorophenyl)-cyclohexylmethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(S)-(2-bromo-4-fluorophenyl)-cyclohexylmethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(S)-(2-bromo-4-fluorophenyl)-cyclohexylmethyl]piperazine;hydrochloride is Cl.Fc1ccc([C@H](C2CCCCC2)N2CCNCC2)c(Br)c1.
What is the InChIKey of 1-[(S)-(2-bromo-4-fluorophenyl)-cyclohexylmethyl]piperazine;hydrochloride?
The InChIKey is VHAGTXIPWKNOQB-LMOVPXPDSA-N. The full InChI is InChI=1S/C17H24BrFN2.ClH/c18-16-12-14(19)6-7-15(16)17(13-4-2-1-3-5-13)21-10-8-20-9-11-21;/h6-7,12-13,17,20H,1-5,8-11H2;1H/t17-;/m0./s1.
What are the key properties of 1-[(S)-(2-bromo-4-fluorophenyl)-cyclohexylmethyl]piperazine;hydrochloride?
1-[(S)-(2-bromo-4-fluorophenyl)-cyclohexylmethyl]piperazine;hydrochloride has a molecular weight of 391.76 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(2-bromo-4-fluorophenyl)-cyclohexylmethyl]piperazine;hydrochloride is sourced from PubChem (CID 171163412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).