1-benzyl-3,3-difluoro-4-(phenylmethoxymethyl)azetidin-2-one

C18H17F2NO2 — CID 130655833

IUPAC1-benzyl-3,3-difluoro-4-(phenylmethoxymethyl)azetidin-2-one
SMILESO=C1N(Cc2ccccc2)C(COCc2ccccc2)C1(F)F
InChIInChI=1S/C18H17F2NO2/c19-18(20)16(13-23-12-15-9-5-2-6-10-15)21(17(18)22)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2
InChIKeyXQDBCAWTOPHPRV-UHFFFAOYSA-N
MW317.33 g/mol
LogP3.25
Rot. Bonds6

About 1-benzyl-3,3-difluoro-4-(phenylmethoxymethyl)azetidin-2-one

1-benzyl-3,3-difluoro-4-(phenylmethoxymethyl)azetidin-2-one (PubChem CID 130655833) has the molecular formula C18H17F2NO2 and a molecular weight of 317.33 g/mol. Its IUPAC name is 1-benzyl-3,3-difluoro-4-(phenylmethoxymethyl)azetidin-2-one.

Molecular Properties

Compound Name1-benzyl-3,3-difluoro-4-(phenylmethoxymethyl)azetidin-2-one
PubChem CID130655833
Molecular FormulaC18H17F2NO2
Molecular Weight317.33 g/mol
Exact Mass317.12
IUPAC Name1-benzyl-3,3-difluoro-4-(phenylmethoxymethyl)azetidin-2-one
SMILESO=C1N(Cc2ccccc2)C(COCc2ccccc2)C1(F)F
InChIInChI=1S/C18H17F2NO2/c19-18(20)16(13-23-12-15-9-5-2-6-10-15)21(17(18)22)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2
InChIKeyXQDBCAWTOPHPRV-UHFFFAOYSA-N
XLogP3.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2S,3S)-3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-phenyl-piperidin-1-yl]-ethanone
CID 44307089
1-[2-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperidine-2,6-dione
CID 44211930
(3R,4R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxy-4-(trifluoromethyl)azetidin-2-one
CID 10521752
(3S,4S)-1-[(1S)-1-phenylethyl]-3-phenylmethoxy-4-(trifluoromethyl)azetidin-2-one
CID 10617763
(3S,4R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxy-4-(trifluoromethyl)azetidin-2-one
CID 134835524
N-[(1R)-1-phenylethyl]-N-[(2R,3R)-2-phenyloxetan-3-yl]acetamide
CID 15349921
2,2,2-trifluoro-N-[methoxy(phenyl)methyl]-N-(2-phenylethyl)acetamide
CID 5198567
{3-[(4-Fluorobenzyl)oxy]-1-azetanyl}(2-fluorophenyl)methanone
CID 53008489
(2,6-Difluorophenyl){3-[(4-fluorobenzyl)oxy]-1-azetanyl}methanone
CID 53008492
{3-[(4-Fluorobenzyl)oxy]-1-azetanyl}(4-fluorophenyl)methanone
CID 53008493
(2,6-Difluorophenyl){3-[(2-fluorobenzyl)oxy]-1-azetanyl}methanone
CID 53008506
1-(4-Fluorobenzoyl)-3-[(3-fluorobenzyl)oxy]azetidine
CID 53008507

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,3-difluoro-4-(phenylmethoxymethyl)azetidin-2-one?
The IUPAC name of 1-benzyl-3,3-difluoro-4-(phenylmethoxymethyl)azetidin-2-one (CID 130655833) is 1-benzyl-3,3-difluoro-4-(phenylmethoxymethyl)azetidin-2-one.
What is the SMILES notation for 1-benzyl-3,3-difluoro-4-(phenylmethoxymethyl)azetidin-2-one?
The canonical SMILES for 1-benzyl-3,3-difluoro-4-(phenylmethoxymethyl)azetidin-2-one is O=C1N(Cc2ccccc2)C(COCc2ccccc2)C1(F)F.
What is the InChIKey of 1-benzyl-3,3-difluoro-4-(phenylmethoxymethyl)azetidin-2-one?
The InChIKey is XQDBCAWTOPHPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO2/c19-18(20)16(13-23-12-15-9-5-2-6-10-15)21(17(18)22)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2.
What are the key properties of 1-benzyl-3,3-difluoro-4-(phenylmethoxymethyl)azetidin-2-one?
1-benzyl-3,3-difluoro-4-(phenylmethoxymethyl)azetidin-2-one has a molecular weight of 317.33 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,3-difluoro-4-(phenylmethoxymethyl)azetidin-2-one is sourced from PubChem (CID 130655833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).