1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine

C15H17BrF6N2O — CID 171171112

IUPAC1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine
SMILESFC(F)(F)CC[C@H](c1cc(Br)cc(OC(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C15H17BrF6N2O/c16-11-7-10(8-12(9-11)25-15(20,21)22)13(1-2-14(17,18)19)24-5-3-23-4-6-24/h7-9,13,23H,1-6H2/t13-/m1/s1
InChIKeyCYMSBEWYHMZFCB-CYBMUJFWSA-N
MW435.21 g/mol
LogP4.64
Rot. Bonds5

About 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine

1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine (PubChem CID 171171112) has the molecular formula C15H17BrF6N2O and a molecular weight of 435.21 g/mol. Its IUPAC name is 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine
PubChem CID171171112
Molecular FormulaC15H17BrF6N2O
Molecular Weight435.21 g/mol
Exact Mass434.04
IUPAC Name1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine
SMILESFC(F)(F)CC[C@H](c1cc(Br)cc(OC(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C15H17BrF6N2O/c16-11-7-10(8-12(9-11)25-15(20,21)22)13(1-2-14(17,18)19)24-5-3-23-4-6-24/h7-9,13,23H,1-6H2/t13-/m1/s1
InChIKeyCYMSBEWYHMZFCB-CYBMUJFWSA-N
XLogP4.64
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.21
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]propyl]piperazine
CID 171165677
1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hexyl]piperazine
CID 171171090
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
1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hept-6-enyl]piperazine;hydrochloride
CID 171165756
1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171171045
1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303775
1-[(1R)-1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171168494
1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171171137
2,6-dibromo-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171303377
1-[(1S)-1-(3,5-dibromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171167338
1-[(1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171164426

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine?
The IUPAC name of 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine (CID 171171112) is 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine?
The canonical SMILES for 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine is FC(F)(F)CC[C@H](c1cc(Br)cc(OC(F)(F)F)c1)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine?
The InChIKey is CYMSBEWYHMZFCB-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H17BrF6N2O/c16-11-7-10(8-12(9-11)25-15(20,21)22)13(1-2-14(17,18)19)24-5-3-23-4-6-24/h7-9,13,23H,1-6H2/t13-/m1/s1.
What are the key properties of 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine?
1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine has a molecular weight of 435.21 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine is sourced from PubChem (CID 171171112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).