3-(2-chloro-6-fluorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]propan-1-one

C21H20ClFN4O2 — CID 91629906

IUPAC3-(2-chloro-6-fluorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]propan-1-one
SMILESO=C(CCc1c(F)cccc1Cl)N1CC(n2cc(COc3ccccc3)nn2)C1
InChIInChI=1S/C21H20ClFN4O2/c22-19-7-4-8-20(23)18(19)9-10-21(28)26-12-16(13-26)27-11-15(24-25-27)14-29-17-5-2-1-3-6-17/h1-8,11,16H,9-10,12-14H2
InChIKeyXUYSXOUDUQFXGV-UHFFFAOYSA-N
MW414.87 g/mol
LogP3.67
Rot. Bonds7

About 3-(2-chloro-6-fluorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]propan-1-one

3-(2-chloro-6-fluorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]propan-1-one (PubChem CID 91629906) has the molecular formula C21H20ClFN4O2 and a molecular weight of 414.87 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]propan-1-one
PubChem CID91629906
Molecular FormulaC21H20ClFN4O2
Molecular Weight414.87 g/mol
Exact Mass414.13
IUPAC Name3-(2-chloro-6-fluorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]propan-1-one
SMILESO=C(CCc1c(F)cccc1Cl)N1CC(n2cc(COc3ccccc3)nn2)C1
InChIInChI=1S/C21H20ClFN4O2/c22-19-7-4-8-20(23)18(19)9-10-21(28)26-12-16(13-26)27-11-15(24-25-27)14-29-17-5-2-1-3-6-17/h1-8,11,16H,9-10,12-14H2
InChIKeyXUYSXOUDUQFXGV-UHFFFAOYSA-N
XLogP3.67
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-fluorophenyl)-1-{3-[4-(phenoxymethyl)-1H-1,2,3-triazol-1-yl]-1-azetanyl}-1-ethanone
CID 87052277
(3-(4-(phenoxymethyl)-1H-1,2,3-triazol-1-yl)azetidin-1-yl)(3-(trifluoromethyl)phenyl)methanone
CID 91629895
2-(4-chlorophenoxy)-2-methyl-1-(3-(4-phenyl-1H-1,2,3-triazol-1-yl)azetidin-1-yl)propan-1-one
CID 91624929
(5-chloro-2-methoxyphenyl)(3-(4-(phenoxymethyl)-1H-1,2,3-triazol-1-yl)azetidin-1-yl)methanone
CID 91629894
1-[4-[(1-Benzyltriazol-4-yl)methoxy]phenyl]-4-(2-chlorophenyl)-3-phenoxyazetidin-2-one
CID 177652150
2-(4-((4-Chlorophenoxy)methyl)-1h-1,2,3-triazol-1-yl)-1-phenylethanone
CID 137346177
(2-chloro-4-fluorophenyl)(3-(4-(phenoxymethyl)-1H-1,2,3-triazol-1-yl)azetidin-1-yl)methanone
CID 91629887
(2,6-difluorophenyl)(3-(4-(phenoxymethyl)-1H-1,2,3-triazol-1-yl)azetidin-1-yl)methanone
CID 91629925
2-(2,4-difluorophenyl)-1-(3-(4-(phenoxymethyl)-1H-1,2,3-triazol-1-yl)azetidin-1-yl)ethanone
CID 91629949
(3-fluoro-4-methoxyphenyl)(3-(4-(phenoxymethyl)-1H-1,2,3-triazol-1-yl)azetidin-1-yl)methanone
CID 91629951
(1-(4-fluorophenyl)cyclopropyl)(3-(4-(phenoxymethyl)-1H-1,2,3-triazol-1-yl)azetidin-1-yl)methanone
CID 91629957
1-(3-(4-(phenoxymethyl)-1H-1,2,3-triazol-1-yl)azetidin-1-yl)-2-(3-(trifluoromethyl)phenyl)ethanone
CID 91817089

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]propan-1-one (CID 91629906) is 3-(2-chloro-6-fluorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]propan-1-one is O=C(CCc1c(F)cccc1Cl)N1CC(n2cc(COc3ccccc3)nn2)C1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]propan-1-one?
The InChIKey is XUYSXOUDUQFXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O2/c22-19-7-4-8-20(23)18(19)9-10-21(28)26-12-16(13-26)27-11-15(24-25-27)14-29-17-5-2-1-3-6-17/h1-8,11,16H,9-10,12-14H2.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]propan-1-one?
3-(2-chloro-6-fluorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]propan-1-one has a molecular weight of 414.87 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]propan-1-one is sourced from PubChem (CID 91629906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).