1-[(1S)-1-(2-bromo-4-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride

C13H17BrClF3N2 — CID 171178788

IUPAC1-[(1S)-1-(2-bromo-4-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
SMILESCl.Fc1ccc([C@H](CC(F)F)N2CCNCC2)c(Br)c1
InChIInChI=1S/C13H16BrF3N2.ClH/c14-11-7-9(15)1-2-10(11)12(8-13(16)17)19-5-3-18-4-6-19;/h1-2,7,12-13,18H,3-6,8H2;1H/t12-;/m0./s1
InChIKeyNHWSUPIKYVVROK-YDALLXLXSA-N
MW373.64 g/mol
LogP3.61
Rot. Bonds4

About 1-[(1S)-1-(2-bromo-4-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride

1-[(1S)-1-(2-bromo-4-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride (PubChem CID 171178788) has the molecular formula C13H17BrClF3N2 and a molecular weight of 373.64 g/mol. Its IUPAC name is 1-[(1S)-1-(2-bromo-4-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-bromo-4-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
PubChem CID171178788
Molecular FormulaC13H17BrClF3N2
Molecular Weight373.64 g/mol
Exact Mass372.02
IUPAC Name1-[(1S)-1-(2-bromo-4-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
SMILESCl.Fc1ccc([C@H](CC(F)F)N2CCNCC2)c(Br)c1
InChIInChI=1S/C13H16BrF3N2.ClH/c14-11-7-9(15)1-2-10(11)12(8-13(16)17)19-5-3-18-4-6-19;/h1-2,7,12-13,18H,3-6,8H2;1H/t12-;/m0./s1
InChIKeyNHWSUPIKYVVROK-YDALLXLXSA-N
XLogP3.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.64
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(2-bromo-4-fluorophenyl)-3,3-difluoropropyl]piperazine
CID 171175368
1-[(1R)-1-(2-bromo-4-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171287501
1-[(1R)-1-(2-bromo-4-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171287499
1-[(1R)-1-(2-bromophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171174919
1-[(1R)-1-(2-chloro-5-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171176451
1-[(1S)-1-(2-bromo-4-fluorophenyl)butyl]piperazine
CID 171163371
1-[(1R)-1-(2-bromo-4-fluorophenyl)butyl]piperazine
CID 171168887
1-[(1S)-1-(2-bromo-4-fluorophenyl)pent-4-enyl]piperazine
CID 171274875
5-bromo-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171179438
1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171288505
1-[(1R)-1-(3-bromo-2-fluorophenyl)-3,3-difluoropropyl]piperazine
CID 171175772
1-[(1R)-1-(2-bromo-5-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171275863

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-bromo-4-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(2-bromo-4-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride (CID 171178788) is 1-[(1S)-1-(2-bromo-4-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-bromo-4-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-bromo-4-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride is Cl.Fc1ccc([C@H](CC(F)F)N2CCNCC2)c(Br)c1.
What is the InChIKey of 1-[(1S)-1-(2-bromo-4-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride?
The InChIKey is NHWSUPIKYVVROK-YDALLXLXSA-N. The full InChI is InChI=1S/C13H16BrF3N2.ClH/c14-11-7-9(15)1-2-10(11)12(8-13(16)17)19-5-3-18-4-6-19;/h1-2,7,12-13,18H,3-6,8H2;1H/t12-;/m0./s1.
What are the key properties of 1-[(1S)-1-(2-bromo-4-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride?
1-[(1S)-1-(2-bromo-4-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride has a molecular weight of 373.64 g/mol, XLogP of 3.61, 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)-3,3-difluoropropyl]piperazine;hydrochloride is sourced from PubChem (CID 171178788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).