4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine chloride

C15H13ClF6N3O2- — CID 45108699

IUPAC4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine chloride
SMILESFC(F)(F)c1cc(-c2noc(CN3CCOCC3)n2)cc(C(F)(F)F)c1.[Cl-]
InChIInChI=1S/C15H13F6N3O2.ClH/c16-14(17,18)10-5-9(6-11(7-10)15(19,20)21)13-22-12(26-23-13)8-24-1-3-25-4-2-24;/h5-7H,1-4,8H2;1H/p-1
InChIKeyRJZTZRPWSMLGBJ-UHFFFAOYSA-M
MW416.73 g/mol
LogP0.61
Rot. Bonds3

About 4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine chloride

4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine chloride (PubChem CID 45108699) has the molecular formula C15H13ClF6N3O2- and a molecular weight of 416.73 g/mol. Its IUPAC name is 4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine chloride.

Molecular Properties

Compound Name4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine chloride
PubChem CID45108699
Molecular FormulaC15H13ClF6N3O2-
Molecular Weight416.73 g/mol
Exact Mass416.06
IUPAC Name4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine chloride
SMILESFC(F)(F)c1cc(-c2noc(CN3CCOCC3)n2)cc(C(F)(F)F)c1.[Cl-]
InChIInChI=1S/C15H13F6N3O2.ClH/c16-14(17,18)10-5-9(6-11(7-10)15(19,20)21)13-22-12(26-23-13)8-24-1-3-25-4-2-24;/h5-7H,1-4,8H2;1H/p-1
InChIKeyRJZTZRPWSMLGBJ-UHFFFAOYSA-M
XLogP0.61
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.73
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(azepan-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 6485769
4-[[1-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]methyl]morpholine
CID 6486002
(2S)-2-methyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 30138548
5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46558716
5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32741986
4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]morpholine
CID 178059830
4-[[3-(3-imidazo[1,2-b]pyridazin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 42623098
3,3-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 55987247
(2R,6R)-2,6-dimethyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 30136383
5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 26044680
N,N-dimethyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 46407078
5-[(4-quinoxalin-2-ylpiperazin-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 52555417

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine chloride?
The IUPAC name of 4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine chloride (CID 45108699) is 4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine chloride.
What is the SMILES notation for 4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine chloride?
The canonical SMILES for 4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine chloride is FC(F)(F)c1cc(-c2noc(CN3CCOCC3)n2)cc(C(F)(F)F)c1.[Cl-].
What is the InChIKey of 4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine chloride?
The InChIKey is RJZTZRPWSMLGBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13F6N3O2.ClH/c16-14(17,18)10-5-9(6-11(7-10)15(19,20)21)13-22-12(26-23-13)8-24-1-3-25-4-2-24;/h5-7H,1-4,8H2;1H/p-1.
What are the key properties of 4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine chloride?
4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine chloride has a molecular weight of 416.73 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine chloride is sourced from PubChem (CID 45108699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).