2-(2,4-difluorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]ethanone

C20H18F2N4O2 — CID 91629949

IUPAC2-(2,4-difluorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1F)N1CC(n2cc(COc3ccccc3)nn2)C1
InChIInChI=1S/C20H18F2N4O2/c21-15-7-6-14(19(22)9-15)8-20(27)25-11-17(12-25)26-10-16(23-24-26)13-28-18-4-2-1-3-5-18/h1-7,9-10,17H,8,11-13H2
InChIKeyXSVIBEKXTGJKBG-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.76
Rot. Bonds6

About 2-(2,4-difluorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]ethanone

2-(2,4-difluorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]ethanone (PubChem CID 91629949) has the molecular formula C20H18F2N4O2 and a molecular weight of 384.39 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]ethanone
PubChem CID91629949
Molecular FormulaC20H18F2N4O2
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name2-(2,4-difluorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1F)N1CC(n2cc(COc3ccccc3)nn2)C1
InChIInChI=1S/C20H18F2N4O2/c21-15-7-6-14(19(22)9-15)8-20(27)25-11-17(12-25)26-10-16(23-24-26)13-28-18-4-2-1-3-5-18/h1-7,9-10,17H,8,11-13H2
InChIKeyXSVIBEKXTGJKBG-UHFFFAOYSA-N
XLogP2.76
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-[4-(methoxymethyl)triazol-1-yl]ethyl]-2-phenylpropanamide
CID 168279345
2-[4-[(3,5-Difluorophenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone
CID 45480021
1-[1-(2-Bromobenzoyl)azetidin-3-YL]-4-[(4-fluorophenoxy)methyl]-1H-1,2,3-triazole
CID 87052282
(2R)-N-benzyl-N-methyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide
CID 44567721
(2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide
CID 44568116
1-cyclohexyl-3-[4-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one
CID 56969527
2-(4-(Phenoxy methyl)-1h-1,2,3-triazol-1-yl)-1-phenyl-ethanone
CID 71454765
4-(Phenoxymethyl)-1-(2-phenylethyl)triazole
CID 71456536
2-(2-fluorophenoxy)-1-(3-(4-phenyl-1H-1,2,3-triazol-1-yl)azetidin-1-yl)ethanone
CID 86264994
2-(2-fluorophenyl)-1-{3-[4-(phenoxymethyl)-1H-1,2,3-triazol-1-yl]-1-azetanyl}-1-ethanone
CID 87052277
1-[3-[4-[(4-Fluorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one
CID 87052283
(3-(4-(phenoxymethyl)-1H-1,2,3-triazol-1-yl)azetidin-1-yl)(3-(trifluoromethyl)phenyl)methanone
CID 91629895

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]ethanone?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]ethanone (CID 91629949) is 2-(2,4-difluorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]ethanone is O=C(Cc1ccc(F)cc1F)N1CC(n2cc(COc3ccccc3)nn2)C1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]ethanone?
The InChIKey is XSVIBEKXTGJKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O2/c21-15-7-6-14(19(22)9-15)8-20(27)25-11-17(12-25)26-10-16(23-24-26)13-28-18-4-2-1-3-5-18/h1-7,9-10,17H,8,11-13H2.
What are the key properties of 2-(2,4-difluorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]ethanone?
2-(2,4-difluorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]ethanone has a molecular weight of 384.39 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]ethanone is sourced from PubChem (CID 91629949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).