1-[5-chloro-4-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]azetidin-3-yl]oxy-2-fluorophenyl]ethanone

C19H15Cl2F4NO3 — CID 145132158

IUPAC1-[5-chloro-4-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]azetidin-3-yl]oxy-2-fluorophenyl]ethanone
SMILESCC(=O)c1cc(Cl)c(OC2CN(c3ccc(OCC(F)(F)F)c(Cl)c3)C2)cc1F
InChIInChI=1S/C19H15Cl2F4NO3/c1-10(27)13-5-15(21)18(6-16(13)22)29-12-7-26(8-12)11-2-3-17(14(20)4-11)28-9-19(23,24)25/h2-6,12H,7-9H2,1H3
InChIKeyMFXSEVLBVPXTNY-UHFFFAOYSA-N
MW452.23 g/mol
LogP5.54
Rot. Bonds6

About 1-[5-chloro-4-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]azetidin-3-yl]oxy-2-fluorophenyl]ethanone

1-[5-chloro-4-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]azetidin-3-yl]oxy-2-fluorophenyl]ethanone (PubChem CID 145132158) has the molecular formula C19H15Cl2F4NO3 and a molecular weight of 452.23 g/mol. Its IUPAC name is 1-[5-chloro-4-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]azetidin-3-yl]oxy-2-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-4-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]azetidin-3-yl]oxy-2-fluorophenyl]ethanone
PubChem CID145132158
Molecular FormulaC19H15Cl2F4NO3
Molecular Weight452.23 g/mol
Exact Mass451.04
IUPAC Name1-[5-chloro-4-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]azetidin-3-yl]oxy-2-fluorophenyl]ethanone
SMILESCC(=O)c1cc(Cl)c(OC2CN(c3ccc(OCC(F)(F)F)c(Cl)c3)C2)cc1F
InChIInChI=1S/C19H15Cl2F4NO3/c1-10(27)13-5-15(21)18(6-16(13)22)29-12-7-26(8-12)11-2-3-17(14(20)4-11)28-9-19(23,24)25/h2-6,12H,7-9H2,1H3
InChIKeyMFXSEVLBVPXTNY-UHFFFAOYSA-N
XLogP5.54
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.23
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]azetidin-3-yl]oxy-2-fluorophenyl]ethanone?
The IUPAC name of 1-[5-chloro-4-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]azetidin-3-yl]oxy-2-fluorophenyl]ethanone (CID 145132158) is 1-[5-chloro-4-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]azetidin-3-yl]oxy-2-fluorophenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-4-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]azetidin-3-yl]oxy-2-fluorophenyl]ethanone?
The canonical SMILES for 1-[5-chloro-4-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]azetidin-3-yl]oxy-2-fluorophenyl]ethanone is CC(=O)c1cc(Cl)c(OC2CN(c3ccc(OCC(F)(F)F)c(Cl)c3)C2)cc1F.
What is the InChIKey of 1-[5-chloro-4-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]azetidin-3-yl]oxy-2-fluorophenyl]ethanone?
The InChIKey is MFXSEVLBVPXTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2F4NO3/c1-10(27)13-5-15(21)18(6-16(13)22)29-12-7-26(8-12)11-2-3-17(14(20)4-11)28-9-19(23,24)25/h2-6,12H,7-9H2,1H3.
What are the key properties of 1-[5-chloro-4-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]azetidin-3-yl]oxy-2-fluorophenyl]ethanone?
1-[5-chloro-4-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]azetidin-3-yl]oxy-2-fluorophenyl]ethanone has a molecular weight of 452.23 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]azetidin-3-yl]oxy-2-fluorophenyl]ethanone is sourced from PubChem (CID 145132158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).