1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;hydrochloride

C16H23BrClFN2 — CID 171164566

IUPAC1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;hydrochloride
SMILESCc1cc(Br)cc([C@H](CC2CC2)N2CCNCC2)c1F.Cl
InChIInChI=1S/C16H22BrFN2.ClH/c1-11-8-13(17)10-14(16(11)18)15(9-12-2-3-12)20-6-4-19-5-7-20;/h8,10,12,15,19H,2-7,9H2,1H3;1H/t15-;/m0./s1
InChIKeyFAUZXTKZLDLWRE-RSAXXLAASA-N
MW377.73 g/mol
LogP4.06
Rot. Bonds4

About 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;hydrochloride

1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;hydrochloride (PubChem CID 171164566) has the molecular formula C16H23BrClFN2 and a molecular weight of 377.73 g/mol. Its IUPAC name is 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;hydrochloride
PubChem CID171164566
Molecular FormulaC16H23BrClFN2
Molecular Weight377.73 g/mol
Exact Mass376.07
IUPAC Name1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;hydrochloride
SMILESCc1cc(Br)cc([C@H](CC2CC2)N2CCNCC2)c1F.Cl
InChIInChI=1S/C16H22BrFN2.ClH/c1-11-8-13(17)10-14(16(11)18)15(9-12-2-3-12)20-6-4-19-5-7-20;/h8,10,12,15,19H,2-7,9H2,1H3;1H/t15-;/m0./s1
InChIKeyFAUZXTKZLDLWRE-RSAXXLAASA-N
XLogP4.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.73
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine
CID 171179509
1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171164572
1-[(1R)-1-(5-bromo-2-fluoro-3-methylphenyl)propyl]piperazine;hydrochloride
CID 171169920
1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butyl]piperazine
CID 171164555
1-[(1S)-1-(4-bromo-2-fluorophenyl)-2-cyclopropylethyl]piperazine;hydrochloride
CID 171163073
1-[(1S)-1-(3-bromo-2-fluorophenyl)-2-cyclopropylethyl]piperazine;dihydrochloride
CID 171276706
1-[(1R)-1-(5-bromo-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride
CID 171169928
6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluoro-3-methylphenol
CID 171297905
1-[(1S)-2-cyclopropyl-1-(2-fluoro-4-methylphenyl)ethyl]piperazine;hydrochloride
CID 171163632
1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine
CID 171164539
1-[(1S)-1-(2-bromo-4-methylphenyl)-2-cyclopropylethyl]piperazine
CID 171275502
1-[(1S)-2-cyclopropyl-1-(2,4,6-trimethylphenyl)ethyl]piperazine;dihydrochloride
CID 171277972

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;hydrochloride (CID 171164566) is 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;hydrochloride is Cc1cc(Br)cc([C@H](CC2CC2)N2CCNCC2)c1F.Cl.
What is the InChIKey of 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;hydrochloride?
The InChIKey is FAUZXTKZLDLWRE-RSAXXLAASA-N. The full InChI is InChI=1S/C16H22BrFN2.ClH/c1-11-8-13(17)10-14(16(11)18)15(9-12-2-3-12)20-6-4-19-5-7-20;/h8,10,12,15,19H,2-7,9H2,1H3;1H/t15-;/m0./s1.
What are the key properties of 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;hydrochloride?
1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;hydrochloride has a molecular weight of 377.73 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;hydrochloride is sourced from PubChem (CID 171164566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).