1-[(1R)-1-(2-bromo-4-methylphenyl)-3-fluoropropyl]piperazine

C14H20BrFN2 — CID 171169042

IUPAC1-[(1R)-1-(2-bromo-4-methylphenyl)-3-fluoropropyl]piperazine
SMILESCc1ccc([C@@H](CCF)N2CCNCC2)c(Br)c1
InChIInChI=1S/C14H20BrFN2/c1-11-2-3-12(13(15)10-11)14(4-5-16)18-8-6-17-7-9-18/h2-3,10,14,17H,4-9H2,1H3/t14-/m1/s1
InChIKeyNRDOBBUJZILOPN-CQSZACIVSA-N
MW315.23 g/mol
LogP3.06
Rot. Bonds4

About 1-[(1R)-1-(2-bromo-4-methylphenyl)-3-fluoropropyl]piperazine

1-[(1R)-1-(2-bromo-4-methylphenyl)-3-fluoropropyl]piperazine (PubChem CID 171169042) has the molecular formula C14H20BrFN2 and a molecular weight of 315.23 g/mol. Its IUPAC name is 1-[(1R)-1-(2-bromo-4-methylphenyl)-3-fluoropropyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(2-bromo-4-methylphenyl)-3-fluoropropyl]piperazine
PubChem CID171169042
Molecular FormulaC14H20BrFN2
Molecular Weight315.23 g/mol
Exact Mass314.08
IUPAC Name1-[(1R)-1-(2-bromo-4-methylphenyl)-3-fluoropropyl]piperazine
SMILESCc1ccc([C@@H](CCF)N2CCNCC2)c(Br)c1
InChIInChI=1S/C14H20BrFN2/c1-11-2-3-12(13(15)10-11)14(4-5-16)18-8-6-17-7-9-18/h2-3,10,14,17H,4-9H2,1H3/t14-/m1/s1
InChIKeyNRDOBBUJZILOPN-CQSZACIVSA-N
XLogP3.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(2-bromo-4-methylphenyl)butyl]piperazine
CID 171275500
1-[(1S)-1-(2-bromo-4-methylphenyl)pentyl]piperazine
CID 171308887
(3R)-3-(2-bromo-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189101
(3S)-3-(2-bromo-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189509
1-[(1S)-1-(2-bromo-4-chlorophenyl)-3-fluoropropyl]piperazine
CID 171163975
1-[(1R)-1-(2-bromo-4-methylphenyl)-3-methylbutyl]piperazine
CID 171288132
1-[(1S)-1-(2-bromo-4-methylphenyl)-2-cyclopropylethyl]piperazine
CID 171275502
1-[(1S)-1-(2-bromo-4-methylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171275485
1-[(1S)-1-(4-bromo-2-fluorophenyl)-3-fluoropropyl]piperazine
CID 171163112
1-[(1S)-1-(4-bromo-2-chlorophenyl)-3-fluoropropyl]piperazine
CID 171164041
1-[(1R)-1-(2-bromo-4-fluorophenyl)butyl]piperazine
CID 171168887
1-[(1S)-1-(2-bromo-4-fluorophenyl)butyl]piperazine
CID 171163371

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-bromo-4-methylphenyl)-3-fluoropropyl]piperazine?
The IUPAC name of 1-[(1R)-1-(2-bromo-4-methylphenyl)-3-fluoropropyl]piperazine (CID 171169042) is 1-[(1R)-1-(2-bromo-4-methylphenyl)-3-fluoropropyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(2-bromo-4-methylphenyl)-3-fluoropropyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(2-bromo-4-methylphenyl)-3-fluoropropyl]piperazine is Cc1ccc([C@@H](CCF)N2CCNCC2)c(Br)c1.
What is the InChIKey of 1-[(1R)-1-(2-bromo-4-methylphenyl)-3-fluoropropyl]piperazine?
The InChIKey is NRDOBBUJZILOPN-CQSZACIVSA-N. The full InChI is InChI=1S/C14H20BrFN2/c1-11-2-3-12(13(15)10-11)14(4-5-16)18-8-6-17-7-9-18/h2-3,10,14,17H,4-9H2,1H3/t14-/m1/s1.
What are the key properties of 1-[(1R)-1-(2-bromo-4-methylphenyl)-3-fluoropropyl]piperazine?
1-[(1R)-1-(2-bromo-4-methylphenyl)-3-fluoropropyl]piperazine has a molecular weight of 315.23 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-bromo-4-methylphenyl)-3-fluoropropyl]piperazine is sourced from PubChem (CID 171169042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).