1-[(1S)-1-(2-bromo-4-fluorophenyl)butyl]piperazine

C14H20BrFN2 — CID 171163371

IUPAC1-[(1S)-1-(2-bromo-4-fluorophenyl)butyl]piperazine
SMILESCCC[C@@H](c1ccc(F)cc1Br)N1CCNCC1
InChIInChI=1S/C14H20BrFN2/c1-2-3-14(18-8-6-17-7-9-18)12-5-4-11(16)10-13(12)15/h4-5,10,14,17H,2-3,6-9H2,1H3/t14-/m0/s1
InChIKeyFJTCGTRIPZGMPT-AWEZNQCLSA-N
MW315.23 g/mol
LogP3.33
Rot. Bonds4

About 1-[(1S)-1-(2-bromo-4-fluorophenyl)butyl]piperazine

1-[(1S)-1-(2-bromo-4-fluorophenyl)butyl]piperazine (PubChem CID 171163371) has the molecular formula C14H20BrFN2 and a molecular weight of 315.23 g/mol. Its IUPAC name is 1-[(1S)-1-(2-bromo-4-fluorophenyl)butyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2-bromo-4-fluorophenyl)butyl]piperazine
PubChem CID171163371
Molecular FormulaC14H20BrFN2
Molecular Weight315.23 g/mol
Exact Mass314.08
IUPAC Name1-[(1S)-1-(2-bromo-4-fluorophenyl)butyl]piperazine
SMILESCCC[C@@H](c1ccc(F)cc1Br)N1CCNCC1
InChIInChI=1S/C14H20BrFN2/c1-2-3-14(18-8-6-17-7-9-18)12-5-4-11(16)10-13(12)15/h4-5,10,14,17H,2-3,6-9H2,1H3/t14-/m0/s1
InChIKeyFJTCGTRIPZGMPT-AWEZNQCLSA-N
XLogP3.33
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 ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(2-bromo-4-fluorophenyl)butyl]piperazine
CID 171168887
1-[(1R)-1-(2-bromo-4-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171287499
1-[(1R)-1-(2-bromo-5-fluorophenyl)butyl]piperazine
CID 171169151
1-[(1S)-1-(2-bromo-4-methylphenyl)butyl]piperazine
CID 171275500
1-[(1R)-1-(2-bromo-4-fluorophenyl)-3,3-difluoropropyl]piperazine
CID 171175368
1-[(1S)-1-(2-bromo-4-fluorophenyl)pent-4-enyl]piperazine
CID 171274875
1-[(1R)-1-(2-bromo-4-fluorophenyl)-2-methylpentyl]piperazine
CID 171168949
1-[(1R)-1-(2-chloro-4-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171289658
1-[(1R)-1-(2-bromo-4-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171287501
1-[(1S)-1-(2-bromo-4-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171178788
1-[(1S)-1-(2-bromo-5-fluorophenyl)pentyl]piperazine
CID 171163752
2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylbutyl]phenol
CID 171300622

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-bromo-4-fluorophenyl)butyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2-bromo-4-fluorophenyl)butyl]piperazine (CID 171163371) is 1-[(1S)-1-(2-bromo-4-fluorophenyl)butyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2-bromo-4-fluorophenyl)butyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2-bromo-4-fluorophenyl)butyl]piperazine is CCC[C@@H](c1ccc(F)cc1Br)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2-bromo-4-fluorophenyl)butyl]piperazine?
The InChIKey is FJTCGTRIPZGMPT-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H20BrFN2/c1-2-3-14(18-8-6-17-7-9-18)12-5-4-11(16)10-13(12)15/h4-5,10,14,17H,2-3,6-9H2,1H3/t14-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-bromo-4-fluorophenyl)butyl]piperazine?
1-[(1S)-1-(2-bromo-4-fluorophenyl)butyl]piperazine has a molecular weight of 315.23 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-bromo-4-fluorophenyl)butyl]piperazine is sourced from PubChem (CID 171163371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).