1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine

C14H17BrF4N2O — CID 171165667

IUPAC1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine
SMILESFCC[C@@H](c1cc(Br)ccc1OC(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H17BrF4N2O/c15-10-1-2-13(22-14(17,18)19)11(9-10)12(3-4-16)21-7-5-20-6-8-21/h1-2,9,12,20H,3-8H2/t12-/m0/s1
InChIKeyOJCCCSDWDOVPEI-LBPRGKRZSA-N
MW385.20 g/mol
LogP3.65
Rot. Bonds5

About 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine

1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine (PubChem CID 171165667) has the molecular formula C14H17BrF4N2O and a molecular weight of 385.20 g/mol. Its IUPAC name is 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine
PubChem CID171165667
Molecular FormulaC14H17BrF4N2O
Molecular Weight385.20 g/mol
Exact Mass384.05
IUPAC Name1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine
SMILESFCC[C@@H](c1cc(Br)ccc1OC(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H17BrF4N2O/c15-10-1-2-13(22-14(17,18)19)11(9-10)12(3-4-16)21-7-5-20-6-8-21/h1-2,9,12,20H,3-8H2/t12-/m0/s1
InChIKeyOJCCCSDWDOVPEI-LBPRGKRZSA-N
XLogP3.65
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.20
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine;hydrochloride
CID 171165668
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2-fluoroethyl]piperazine
CID 171181971
(3S)-3-[5-bromo-2-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174572
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride
CID 171279394
(4S)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174559
1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]propyl]piperazine
CID 171170884
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]pent-4-enyl]piperazine;dihydrochloride
CID 171279399
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine;hydrochloride
CID 171165588
1-[(1S)-3-fluoro-1-[2-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171166620
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171279401
1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]piperazine;hydrochloride
CID 171170877
1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171279381

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine?
The IUPAC name of 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine (CID 171165667) is 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine?
The canonical SMILES for 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine is FCC[C@@H](c1cc(Br)ccc1OC(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine?
The InChIKey is OJCCCSDWDOVPEI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17BrF4N2O/c15-10-1-2-13(22-14(17,18)19)11(9-10)12(3-4-16)21-7-5-20-6-8-21/h1-2,9,12,20H,3-8H2/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine?
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine has a molecular weight of 385.20 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine is sourced from PubChem (CID 171165667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).