1-[(S)-oxan-4-yl-[2-(trifluoromethoxy)phenyl]methyl]piperazine

C17H23F3N2O2 — CID 171280476

IUPAC1-[(S)-oxan-4-yl-[2-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESFC(F)(F)Oc1ccccc1[C@H](C1CCOCC1)N1CCNCC1
InChIInChI=1S/C17H23F3N2O2/c18-17(19,20)24-15-4-2-1-3-14(15)16(13-5-11-23-12-6-13)22-9-7-21-8-10-22/h1-4,13,16,21H,5-12H2/t16-/m0/s1
InChIKeyFXKRQXUKINRAES-INIZCTEOSA-N
MW344.38 g/mol
LogP2.96
Rot. Bonds4

About 1-[(S)-oxan-4-yl-[2-(trifluoromethoxy)phenyl]methyl]piperazine

1-[(S)-oxan-4-yl-[2-(trifluoromethoxy)phenyl]methyl]piperazine (PubChem CID 171280476) has the molecular formula C17H23F3N2O2 and a molecular weight of 344.38 g/mol. Its IUPAC name is 1-[(S)-oxan-4-yl-[2-(trifluoromethoxy)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-oxan-4-yl-[2-(trifluoromethoxy)phenyl]methyl]piperazine
PubChem CID171280476
Molecular FormulaC17H23F3N2O2
Molecular Weight344.38 g/mol
Exact Mass344.17
IUPAC Name1-[(S)-oxan-4-yl-[2-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESFC(F)(F)Oc1ccccc1[C@H](C1CCOCC1)N1CCNCC1
InChIInChI=1S/C17H23F3N2O2/c18-17(19,20)24-15-4-2-1-3-14(15)16(13-5-11-23-12-6-13)22-9-7-21-8-10-22/h1-4,13,16,21H,5-12H2/t16-/m0/s1
InChIKeyFXKRQXUKINRAES-INIZCTEOSA-N
XLogP2.96
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-[2-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine
CID 171281259
1-[(S)-cyclohexyl-[2-(trifluoromethoxy)phenyl]methyl]piperazine;hydrochloride
CID 171166606
1-[(S)-cyclopropyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171279601
1-[(S)-[2-methoxy-4-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171284354
1-[(R)-(2-iodophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171293298
1-[(R)-cyclohexyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine
CID 171171176
1-[(R)-cyclobutyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;hydrochloride
CID 171176847
1-[(S)-cyclobutyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171279602
1-[(S)-[2-fluoro-5-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine
CID 171284104
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-(trifluoromethoxy)phenol;dihydrochloride
CID 171301809
2-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171294267
1-[(S)-[2-fluoro-3-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine
CID 171279258

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-oxan-4-yl-[2-(trifluoromethoxy)phenyl]methyl]piperazine?
The IUPAC name of 1-[(S)-oxan-4-yl-[2-(trifluoromethoxy)phenyl]methyl]piperazine (CID 171280476) is 1-[(S)-oxan-4-yl-[2-(trifluoromethoxy)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[(S)-oxan-4-yl-[2-(trifluoromethoxy)phenyl]methyl]piperazine?
The canonical SMILES for 1-[(S)-oxan-4-yl-[2-(trifluoromethoxy)phenyl]methyl]piperazine is FC(F)(F)Oc1ccccc1[C@H](C1CCOCC1)N1CCNCC1.
What is the InChIKey of 1-[(S)-oxan-4-yl-[2-(trifluoromethoxy)phenyl]methyl]piperazine?
The InChIKey is FXKRQXUKINRAES-INIZCTEOSA-N. The full InChI is InChI=1S/C17H23F3N2O2/c18-17(19,20)24-15-4-2-1-3-14(15)16(13-5-11-23-12-6-13)22-9-7-21-8-10-22/h1-4,13,16,21H,5-12H2/t16-/m0/s1.
What are the key properties of 1-[(S)-oxan-4-yl-[2-(trifluoromethoxy)phenyl]methyl]piperazine?
1-[(S)-oxan-4-yl-[2-(trifluoromethoxy)phenyl]methyl]piperazine has a molecular weight of 344.38 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-oxan-4-yl-[2-(trifluoromethoxy)phenyl]methyl]piperazine is sourced from PubChem (CID 171280476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).