1-[(1R)-1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutyl]piperazine

C14H16BrF5N2 — CID 171170480

IUPAC1-[(1R)-1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutyl]piperazine
SMILESFc1cc(Br)cc(F)c1[C@@H](CCC(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H16BrF5N2/c15-9-7-10(16)13(11(17)8-9)12(1-2-14(18,19)20)22-5-3-21-4-6-22/h7-8,12,21H,1-6H2/t12-/m1/s1
InChIKeyJLQRXSYISZHLSF-GFCCVEGCSA-N
MW387.19 g/mol
LogP4.02
Rot. Bonds4

About 1-[(1R)-1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutyl]piperazine

1-[(1R)-1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutyl]piperazine (PubChem CID 171170480) has the molecular formula C14H16BrF5N2 and a molecular weight of 387.19 g/mol. Its IUPAC name is 1-[(1R)-1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutyl]piperazine
PubChem CID171170480
Molecular FormulaC14H16BrF5N2
Molecular Weight387.19 g/mol
Exact Mass386.04
IUPAC Name1-[(1R)-1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutyl]piperazine
SMILESFc1cc(Br)cc(F)c1[C@@H](CCC(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H16BrF5N2/c15-9-7-10(16)13(11(17)8-9)12(1-2-14(18,19)20)22-5-3-21-4-6-22/h7-8,12,21H,1-6H2/t12-/m1/s1
InChIKeyJLQRXSYISZHLSF-GFCCVEGCSA-N
XLogP4.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.19
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(4-bromo-2,6-difluorophenyl)-3-fluoropropyl]piperazine
CID 171165155
(3R)-3-(4-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171173711
1-[(1R)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171172593
1-[(1S)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171167331
(2S)-2-(4-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171173708
(3S)-3-(4-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306116
1-[(1S)-1-(4-bromo-2,6-difluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171278608
1-[(1S)-1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302451
(3S)-3-(4-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306117
1-[(1S)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171163352
1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine
CID 171171915
1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303775

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutyl]piperazine?
The IUPAC name of 1-[(1R)-1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutyl]piperazine (CID 171170480) is 1-[(1R)-1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutyl]piperazine is Fc1cc(Br)cc(F)c1[C@@H](CCC(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutyl]piperazine?
The InChIKey is JLQRXSYISZHLSF-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H16BrF5N2/c15-9-7-10(16)13(11(17)8-9)12(1-2-14(18,19)20)22-5-3-21-4-6-22/h7-8,12,21H,1-6H2/t12-/m1/s1.
What are the key properties of 1-[(1R)-1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutyl]piperazine?
1-[(1R)-1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutyl]piperazine has a molecular weight of 387.19 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutyl]piperazine is sourced from PubChem (CID 171170480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).