1-[(1S)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]piperazine

C18H19F3N2O — CID 171176906

IUPAC1-[(1S)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]piperazine
SMILESFC(F)(F)[C@H](c1ccc(Oc2ccccc2)cc1)N1CCNCC1
InChIInChI=1S/C18H19F3N2O/c19-18(20,21)17(23-12-10-22-11-13-23)14-6-8-16(9-7-14)24-15-4-2-1-3-5-15/h1-9,17,22H,10-13H2/t17-/m0/s1
InChIKeyXXRDHYREKRZLAS-KRWDZBQOSA-N
MW336.36 g/mol
LogP3.99
Rot. Bonds4

About 1-[(1S)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]piperazine

1-[(1S)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]piperazine (PubChem CID 171176906) has the molecular formula C18H19F3N2O and a molecular weight of 336.36 g/mol. Its IUPAC name is 1-[(1S)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]piperazine
PubChem CID171176906
Molecular FormulaC18H19F3N2O
Molecular Weight336.36 g/mol
Exact Mass336.14
IUPAC Name1-[(1S)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]piperazine
SMILESFC(F)(F)[C@H](c1ccc(Oc2ccccc2)cc1)N1CCNCC1
InChIInChI=1S/C18H19F3N2O/c19-18(20,21)17(23-12-10-22-11-13-23)14-6-8-16(9-7-14)24-15-4-2-1-3-5-15/h1-9,17,22H,10-13H2/t17-/m0/s1
InChIKeyXXRDHYREKRZLAS-KRWDZBQOSA-N
XLogP3.99
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]piperazine;hydrochloride
CID 171180299
(3S)-2,2-difluoro-3-(4-phenoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171176910
1-[(1S)-2,2,2-trifluoro-1-(4-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171293730
1-[(1R)-1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine
CID 171179796
1-[(1S)-4,4,4-trifluoro-1-(4-phenoxyphenyl)butyl]piperazine
CID 171165897
1-[(1S)-2,2,2-trifluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]piperazine;dihydrochloride
CID 171295848
trimethyl-[4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenoxy]silane;hydrochloride
CID 171176581
1-[(1R)-2-fluoro-1-(4-phenoxyphenyl)ethyl]piperazine;hydrochloride
CID 171182615
1-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171178570
(2R)-2-(4-phenoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183512
1-[(1S)-1-(9H-fluoren-2-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171295162
1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171290841

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]piperazine?
The IUPAC name of 1-[(1S)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]piperazine (CID 171176906) is 1-[(1S)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]piperazine.
What is the SMILES notation for 1-[(1S)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]piperazine?
The canonical SMILES for 1-[(1S)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]piperazine is FC(F)(F)[C@H](c1ccc(Oc2ccccc2)cc1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]piperazine?
The InChIKey is XXRDHYREKRZLAS-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19F3N2O/c19-18(20,21)17(23-12-10-22-11-13-23)14-6-8-16(9-7-14)24-15-4-2-1-3-5-15/h1-9,17,22H,10-13H2/t17-/m0/s1.
What are the key properties of 1-[(1S)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]piperazine?
1-[(1S)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]piperazine has a molecular weight of 336.36 g/mol, XLogP of 3.99, 4 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-phenoxyphenyl)ethyl]piperazine is sourced from PubChem (CID 171176906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).