1-[(1S)-2,2,2-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]piperazine

C14H16F6N2O — CID 171176764

IUPAC1-[(1S)-2,2,2-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]piperazine
SMILESCOc1ccc([C@H](N2CCNCC2)C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C14H16F6N2O/c1-23-9-2-3-10(11(8-9)13(15,16)17)12(14(18,19)20)22-6-4-21-5-7-22/h2-3,8,12,21H,4-7H2,1H3/t12-/m0/s1
InChIKeyRQHRYXXKMQWZAF-LBPRGKRZSA-N
MW342.28 g/mol
LogP3.22
Rot. Bonds3

About 1-[(1S)-2,2,2-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]piperazine

1-[(1S)-2,2,2-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]piperazine (PubChem CID 171176764) has the molecular formula C14H16F6N2O and a molecular weight of 342.28 g/mol. Its IUPAC name is 1-[(1S)-2,2,2-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-2,2,2-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]piperazine
PubChem CID171176764
Molecular FormulaC14H16F6N2O
Molecular Weight342.28 g/mol
Exact Mass342.12
IUPAC Name1-[(1S)-2,2,2-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]piperazine
SMILESCOc1ccc([C@H](N2CCNCC2)C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C14H16F6N2O/c1-23-9-2-3-10(11(8-9)13(15,16)17)12(14(18,19)20)22-6-4-21-5-7-22/h2-3,8,12,21H,4-7H2,1H3/t12-/m0/s1
InChIKeyRQHRYXXKMQWZAF-LBPRGKRZSA-N
XLogP3.22
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-2,2,2-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171180130
1-[(1R)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171292085
(3S)-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176771
1-[(1S)-1-(2,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171287381
1-[(1R)-3,3,3-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171171043
1-[(1R)-1-(2-bromo-5-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171179469
1-[(1S)-4,4,4-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]butyl]piperazine
CID 171165681
1-[(1R)-2,2,2-trifluoro-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171180338
4-methoxy-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171288516
4-methoxy-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171175711
1-[(1R)-3-fluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171171067
1-[(1R)-2,2,2-trifluoro-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171180339

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2,2-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]piperazine?
The IUPAC name of 1-[(1S)-2,2,2-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]piperazine (CID 171176764) is 1-[(1S)-2,2,2-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]piperazine.
What is the SMILES notation for 1-[(1S)-2,2,2-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]piperazine?
The canonical SMILES for 1-[(1S)-2,2,2-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]piperazine is COc1ccc([C@H](N2CCNCC2)C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 1-[(1S)-2,2,2-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]piperazine?
The InChIKey is RQHRYXXKMQWZAF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16F6N2O/c1-23-9-2-3-10(11(8-9)13(15,16)17)12(14(18,19)20)22-6-4-21-5-7-22/h2-3,8,12,21H,4-7H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(1S)-2,2,2-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]piperazine?
1-[(1S)-2,2,2-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]piperazine has a molecular weight of 342.28 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2,2,2-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]piperazine is sourced from PubChem (CID 171176764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).