5-[[1-(2,2-difluoro-3-phenylpropyl)azetidin-3-yl]methyl]-3H-1,3-benzoxazol-2-one

C20H20F2N2O2 — CID 90054170

IUPAC5-[[1-(2,2-difluoro-3-phenylpropyl)azetidin-3-yl]methyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(CC3CN(CC(F)(F)Cc4ccccc4)C3)ccc2o1
InChIInChI=1S/C20H20F2N2O2/c21-20(22,10-14-4-2-1-3-5-14)13-24-11-16(12-24)8-15-6-7-18-17(9-15)23-19(25)26-18/h1-7,9,16H,8,10-13H2,(H,23,25)
InChIKeyGGGNTHXUHSYSEZ-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.47
Rot. Bonds6

About 5-[[1-(2,2-difluoro-3-phenylpropyl)azetidin-3-yl]methyl]-3H-1,3-benzoxazol-2-one

5-[[1-(2,2-difluoro-3-phenylpropyl)azetidin-3-yl]methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 90054170) has the molecular formula C20H20F2N2O2 and a molecular weight of 358.39 g/mol. Its IUPAC name is 5-[[1-(2,2-difluoro-3-phenylpropyl)azetidin-3-yl]methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[1-(2,2-difluoro-3-phenylpropyl)azetidin-3-yl]methyl]-3H-1,3-benzoxazol-2-one
PubChem CID90054170
Molecular FormulaC20H20F2N2O2
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name5-[[1-(2,2-difluoro-3-phenylpropyl)azetidin-3-yl]methyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(CC3CN(CC(F)(F)Cc4ccccc4)C3)ccc2o1
InChIInChI=1S/C20H20F2N2O2/c21-20(22,10-14-4-2-1-3-5-14)13-24-11-16(12-24)8-15-6-7-18-17(9-15)23-19(25)26-18/h1-7,9,16H,8,10-13H2,(H,23,25)
InChIKeyGGGNTHXUHSYSEZ-UHFFFAOYSA-N
XLogP3.47
TPSA49.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2,2-difluoro-3-phenylpropyl)azetidin-3-yl]methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[1-(2,2-difluoro-3-phenylpropyl)azetidin-3-yl]methyl]-3H-1,3-benzoxazol-2-one (CID 90054170) is 5-[[1-(2,2-difluoro-3-phenylpropyl)azetidin-3-yl]methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[1-(2,2-difluoro-3-phenylpropyl)azetidin-3-yl]methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[1-(2,2-difluoro-3-phenylpropyl)azetidin-3-yl]methyl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(CC3CN(CC(F)(F)Cc4ccccc4)C3)ccc2o1.
What is the InChIKey of 5-[[1-(2,2-difluoro-3-phenylpropyl)azetidin-3-yl]methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is GGGNTHXUHSYSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O2/c21-20(22,10-14-4-2-1-3-5-14)13-24-11-16(12-24)8-15-6-7-18-17(9-15)23-19(25)26-18/h1-7,9,16H,8,10-13H2,(H,23,25).
What are the key properties of 5-[[1-(2,2-difluoro-3-phenylpropyl)azetidin-3-yl]methyl]-3H-1,3-benzoxazol-2-one?
5-[[1-(2,2-difluoro-3-phenylpropyl)azetidin-3-yl]methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 358.39 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2,2-difluoro-3-phenylpropyl)azetidin-3-yl]methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 90054170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).