1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine

C14H18BrF3N2 — CID 171179509

IUPAC1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine
SMILESCc1cc(Br)cc([C@H](CC(F)F)N2CCNCC2)c1F
InChIInChI=1S/C14H18BrF3N2/c1-9-6-10(15)7-11(14(9)18)12(8-13(16)17)20-4-2-19-3-5-20/h6-7,12-13,19H,2-5,8H2,1H3/t12-/m0/s1
InChIKeyJJFNKUZNRSBIIN-LBPRGKRZSA-N
MW351.21 g/mol
LogP3.50
Rot. Bonds4

About 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine

1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine (PubChem CID 171179509) has the molecular formula C14H18BrF3N2 and a molecular weight of 351.21 g/mol. Its IUPAC name is 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine
PubChem CID171179509
Molecular FormulaC14H18BrF3N2
Molecular Weight351.21 g/mol
Exact Mass350.06
IUPAC Name1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine
SMILESCc1cc(Br)cc([C@H](CC(F)F)N2CCNCC2)c1F
InChIInChI=1S/C14H18BrF3N2/c1-9-6-10(15)7-11(14(9)18)12(8-13(16)17)20-4-2-19-3-5-20/h6-7,12-13,19H,2-5,8H2,1H3/t12-/m0/s1
InChIKeyJJFNKUZNRSBIIN-LBPRGKRZSA-N
XLogP3.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.21
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171164572
1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;hydrochloride
CID 171164566
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-[(1R)-1-(3-bromo-2-fluorophenyl)-3,3-difluoropropyl]piperazine
CID 171175772
1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine
CID 171164539
4-bromo-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171178336
1-[(1R)-1-(2-bromo-4-fluorophenyl)-3,3-difluoropropyl]piperazine
CID 171175368
1-[(1R)-1-(5-bromo-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride
CID 171169928
1-[(1S)-1-(2-bromo-4-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171178788
5-bromo-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171179438
1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine
CID 171178365

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine?
The IUPAC name of 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine (CID 171179509) is 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine is Cc1cc(Br)cc([C@H](CC(F)F)N2CCNCC2)c1F.
What is the InChIKey of 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine?
The InChIKey is JJFNKUZNRSBIIN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18BrF3N2/c1-9-6-10(15)7-11(14(9)18)12(8-13(16)17)20-4-2-19-3-5-20/h6-7,12-13,19H,2-5,8H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine?
1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine has a molecular weight of 351.21 g/mol, XLogP of 3.50, 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)-3,3-difluoropropyl]piperazine is sourced from PubChem (CID 171179509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).