3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol

C19H14Cl3F3N2O2 — CID 57489464

IUPAC3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol
SMILESOC1(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)CNC1
InChIInChI=1S/C19H14Cl3F3N2O2/c20-13-5-12(6-14(21)16(13)22)18(19(23,24)25)7-15(27-29-18)10-1-3-11(4-2-10)17(28)8-26-9-17/h1-6,26,28H,7-9H2
InChIKeyFKLZLVYZEWVANK-UHFFFAOYSA-N
MW465.69 g/mol
LogP5.02
Rot. Bonds3

About 3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol

3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol (PubChem CID 57489464) has the molecular formula C19H14Cl3F3N2O2 and a molecular weight of 465.69 g/mol. Its IUPAC name is 3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol.

Molecular Properties

Compound Name3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol
PubChem CID57489464
Molecular FormulaC19H14Cl3F3N2O2
Molecular Weight465.69 g/mol
Exact Mass464.01
IUPAC Name3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol
SMILESOC1(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)CNC1
InChIInChI=1S/C19H14Cl3F3N2O2/c20-13-5-12(6-14(21)16(13)22)18(19(23,24)25)7-15(27-29-18)10-1-3-11(4-2-10)17(28)8-26-9-17/h1-6,26,28H,7-9H2
InChIKeyFKLZLVYZEWVANK-UHFFFAOYSA-N
XLogP5.02
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.69
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol?
The IUPAC name of 3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol (CID 57489464) is 3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol.
What is the SMILES notation for 3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol?
The canonical SMILES for 3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol is OC1(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)CNC1.
What is the InChIKey of 3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol?
The InChIKey is FKLZLVYZEWVANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl3F3N2O2/c20-13-5-12(6-14(21)16(13)22)18(19(23,24)25)7-15(27-29-18)10-1-3-11(4-2-10)17(28)8-26-9-17/h1-6,26,28H,7-9H2.
What are the key properties of 3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol?
3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol has a molecular weight of 465.69 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol is sourced from PubChem (CID 57489464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).