5-(3-chlorophenyl)-4-[[4-(1,1-difluoro-2,2-dimethylpropyl)phenyl]methyl]-1,3-oxazolidin-2-one

C21H22ClF2NO2 — CID 22261594

IUPAC5-(3-chlorophenyl)-4-[[4-(1,1-difluoro-2,2-dimethylpropyl)phenyl]methyl]-1,3-oxazolidin-2-one
SMILESCC(C)(C)C(F)(F)c1ccc(CC2NC(=O)OC2c2cccc(Cl)c2)cc1
InChIInChI=1S/C21H22ClF2NO2/c1-20(2,3)21(23,24)15-9-7-13(8-10-15)11-17-18(27-19(26)25-17)14-5-4-6-16(22)12-14/h4-10,12,17-18H,11H2,1-3H3,(H,25,26)
InChIKeyYXLOXPIIEVQYCD-UHFFFAOYSA-N
MW393.86 g/mol
LogP5.87
Rot. Bonds4

About 5-(3-chlorophenyl)-4-[[4-(1,1-difluoro-2,2-dimethylpropyl)phenyl]methyl]-1,3-oxazolidin-2-one

5-(3-chlorophenyl)-4-[[4-(1,1-difluoro-2,2-dimethylpropyl)phenyl]methyl]-1,3-oxazolidin-2-one (PubChem CID 22261594) has the molecular formula C21H22ClF2NO2 and a molecular weight of 393.86 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-4-[[4-(1,1-difluoro-2,2-dimethylpropyl)phenyl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-4-[[4-(1,1-difluoro-2,2-dimethylpropyl)phenyl]methyl]-1,3-oxazolidin-2-one
PubChem CID22261594
Molecular FormulaC21H22ClF2NO2
Molecular Weight393.86 g/mol
Exact Mass393.13
IUPAC Name5-(3-chlorophenyl)-4-[[4-(1,1-difluoro-2,2-dimethylpropyl)phenyl]methyl]-1,3-oxazolidin-2-one
SMILESCC(C)(C)C(F)(F)c1ccc(CC2NC(=O)OC2c2cccc(Cl)c2)cc1
InChIInChI=1S/C21H22ClF2NO2/c1-20(2,3)21(23,24)15-9-7-13(8-10-15)11-17-18(27-19(26)25-17)14-5-4-6-16(22)12-14/h4-10,12,17-18H,11H2,1-3H3,(H,25,26)
InChIKeyYXLOXPIIEVQYCD-UHFFFAOYSA-N
XLogP5.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.86
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-(3-chlorophenyl)-4-[[4-(1,1-difluoro-2,2-dimethylpropyl)phenyl]methyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

benzyl N-[1-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate
CID 10110785
4-Methyl-5-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 21978690
4-[[4-(Difluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)-1,3-oxazolidin-2-one
CID 22261435
(4RS,5SR)-4-[3-(1,2-difluoro-2-methylpropyl)benzyl]-5-(4-fluorophenyl)-1,3-oxazolidin-2-one
CID 22261454
(4RS,5SR)-4-[4-(tert-butyl)benzyl]-5-(4-fluorophenyl)-1,3-oxazolidin-2-one
CID 22261568
(4RS,5SR)-5-(4-fluorophenyl)-4-((3-fluoro-4-(trifluoromethyl)phenyl)methyl)-1,3-oxazolidin-2-one
CID 22261622
(4RS,5SR)-4-[3-(1,1-difluoroethyl)benzyl]-5-(4-fluorophenyl)-1,3-oxazolidin-2-one
CID 22261676
(4RS,5SR)-5-(2-fluorophenyl)-4-((4-(trifluoromethyl)phenyl)methyl)-1,3-oxazolidin-2-one
CID 22261747
5-(3-Chlorophenyl)-4-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 22261752
tert-butyl N-[1-(3-chlorophenyl)-3-[4-(2,2-difluoro-3-methylbutyl)phenyl]-1-hydroxypropan-2-yl]carbamate
CID 22261756
(4RS,5SR)-4-((4-fluorophenyl)methyl)-5-(4-(trifluoromethyl)phenyl)-1,3-oxazolidin-2-one
CID 22261770
5-(4-Chlorophenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 22261793

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-4-[[4-(1,1-difluoro-2,2-dimethylpropyl)phenyl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 5-(3-chlorophenyl)-4-[[4-(1,1-difluoro-2,2-dimethylpropyl)phenyl]methyl]-1,3-oxazolidin-2-one (CID 22261594) is 5-(3-chlorophenyl)-4-[[4-(1,1-difluoro-2,2-dimethylpropyl)phenyl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-(3-chlorophenyl)-4-[[4-(1,1-difluoro-2,2-dimethylpropyl)phenyl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-(3-chlorophenyl)-4-[[4-(1,1-difluoro-2,2-dimethylpropyl)phenyl]methyl]-1,3-oxazolidin-2-one is CC(C)(C)C(F)(F)c1ccc(CC2NC(=O)OC2c2cccc(Cl)c2)cc1.
What is the InChIKey of 5-(3-chlorophenyl)-4-[[4-(1,1-difluoro-2,2-dimethylpropyl)phenyl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is YXLOXPIIEVQYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2NO2/c1-20(2,3)21(23,24)15-9-7-13(8-10-15)11-17-18(27-19(26)25-17)14-5-4-6-16(22)12-14/h4-10,12,17-18H,11H2,1-3H3,(H,25,26).
What are the key properties of 5-(3-chlorophenyl)-4-[[4-(1,1-difluoro-2,2-dimethylpropyl)phenyl]methyl]-1,3-oxazolidin-2-one?
5-(3-chlorophenyl)-4-[[4-(1,1-difluoro-2,2-dimethylpropyl)phenyl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 393.86 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-4-[[4-(1,1-difluoro-2,2-dimethylpropyl)phenyl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 22261594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).