1-[(1S)-1-(4-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine

C13H16BrF3N2O — CID 171176088

IUPAC1-[(1S)-1-(4-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine
SMILESCOc1cc(Br)ccc1[C@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C13H16BrF3N2O/c1-20-11-8-9(14)2-3-10(11)12(13(15,16)17)19-6-4-18-5-7-19/h2-3,8,12,18H,4-7H2,1H3/t12-/m0/s1
InChIKeyVGTMKEHJMULQDD-LBPRGKRZSA-N
MW353.18 g/mol
LogP2.97
Rot. Bonds3

About 1-[(1S)-1-(4-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine

1-[(1S)-1-(4-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine (PubChem CID 171176088) has the molecular formula C13H16BrF3N2O and a molecular weight of 353.18 g/mol. Its IUPAC name is 1-[(1S)-1-(4-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(4-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine
PubChem CID171176088
Molecular FormulaC13H16BrF3N2O
Molecular Weight353.18 g/mol
Exact Mass352.04
IUPAC Name1-[(1S)-1-(4-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine
SMILESCOc1cc(Br)ccc1[C@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C13H16BrF3N2O/c1-20-11-8-9(14)2-3-10(11)12(13(15,16)17)19-6-4-18-5-7-19/h2-3,8,12,18H,4-7H2,1H3/t12-/m0/s1
InChIKeyVGTMKEHJMULQDD-LBPRGKRZSA-N
XLogP2.97
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-(5-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171178852
1-[(1S)-1-(2,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171287381
4-bromo-2-methoxy-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171181082
1-[(1R)-2,2,2-trifluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;hydrochloride
CID 171178546
1-[(1R)-1-(5-bromo-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171179200
1-[(1R)-1-(2-bromo-5-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171179469
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171176741
4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171174978
1-[(1S)-2,2,2-trifluoro-1-(4-methoxynaphthalen-1-yl)ethyl]piperazine
CID 171177719
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171176344
4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171285491
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171175621

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine?
The IUPAC name of 1-[(1S)-1-(4-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine (CID 171176088) is 1-[(1S)-1-(4-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(4-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(4-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine is COc1cc(Br)ccc1[C@H](N1CCNCC1)C(F)(F)F.
What is the InChIKey of 1-[(1S)-1-(4-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine?
The InChIKey is VGTMKEHJMULQDD-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16BrF3N2O/c1-20-11-8-9(14)2-3-10(11)12(13(15,16)17)19-6-4-18-5-7-19/h2-3,8,12,18H,4-7H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine?
1-[(1S)-1-(4-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine has a molecular weight of 353.18 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine is sourced from PubChem (CID 171176088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).