(4R,5R)-4-benzyl-5-[2-iodo-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

C17H13F3INO2 — CID 66716628

IUPAC(4R,5R)-4-benzyl-5-[2-iodo-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESO=C1N[C@H](Cc2ccccc2)[C@@H](c2cc(C(F)(F)F)ccc2I)O1
InChIInChI=1S/C17H13F3INO2/c18-17(19,20)11-6-7-13(21)12(9-11)15-14(22-16(23)24-15)8-10-4-2-1-3-5-10/h1-7,9,14-15H,8H2,(H,22,23)/t14-,15-/m1/s1
InChIKeyMBYHGYQAEFIJEG-HUUCEWRRSA-N
MW447.19 g/mol
LogP4.70
Rot. Bonds3

About (4R,5R)-4-benzyl-5-[2-iodo-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

(4R,5R)-4-benzyl-5-[2-iodo-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 66716628) has the molecular formula C17H13F3INO2 and a molecular weight of 447.19 g/mol. Its IUPAC name is (4R,5R)-4-benzyl-5-[2-iodo-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-4-benzyl-5-[2-iodo-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
PubChem CID66716628
Molecular FormulaC17H13F3INO2
Molecular Weight447.19 g/mol
Exact Mass446.99
IUPAC Name(4R,5R)-4-benzyl-5-[2-iodo-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESO=C1N[C@H](Cc2ccccc2)[C@@H](c2cc(C(F)(F)F)ccc2I)O1
InChIInChI=1S/C17H13F3INO2/c18-17(19,20)11-6-7-13(21)12(9-11)15-14(22-16(23)24-15)8-10-4-2-1-3-5-10/h1-7,9,14-15H,8H2,(H,22,23)/t14-,15-/m1/s1
InChIKeyMBYHGYQAEFIJEG-HUUCEWRRSA-N
XLogP4.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.19
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(4S,5S)-4-benzyl-5-[(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]-1,3-oxazolidin-2-one
CID 15012939
3-benzyl-1-methyl-5-(trifluoromethyl)-3H-indol-2-one
CID 102325825
(4S,5S)-4-benzyl-5-ethyl-1,3-oxazolidin-2-one
CID 14023295
4-[[3-(1,1-difluoroethyl)phenyl]methyl]-5-(4-fluorophenyl)-1,3-oxazolidin-2-one
CID 22261676
(4R)-4-benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one
CID 155884904
(4S)-4-benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one
CID 121233789
(4S,5S)-4-benzyl-5-[(E,2S)-4-iodopent-3-en-2-yl]-1,3-oxazolidin-2-one
CID 135027570
5-benzyl-4-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 115062429
3-benzyl-7-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole
CID 19793261
5-(5-phenoxy-2-pyridinyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one
CID 22261571
(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidine-5-carboperoxoic acid
CID 59131647
1-[3-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoxalin-1-yl]ethanone
CID 15526300

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-benzyl-5-[2-iodo-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5R)-4-benzyl-5-[2-iodo-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 66716628) is (4R,5R)-4-benzyl-5-[2-iodo-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5R)-4-benzyl-5-[2-iodo-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5R)-4-benzyl-5-[2-iodo-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is O=C1N[C@H](Cc2ccccc2)[C@@H](c2cc(C(F)(F)F)ccc2I)O1.
What is the InChIKey of (4R,5R)-4-benzyl-5-[2-iodo-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is MBYHGYQAEFIJEG-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H13F3INO2/c18-17(19,20)11-6-7-13(21)12(9-11)15-14(22-16(23)24-15)8-10-4-2-1-3-5-10/h1-7,9,14-15H,8H2,(H,22,23)/t14-,15-/m1/s1.
What are the key properties of (4R,5R)-4-benzyl-5-[2-iodo-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
(4R,5R)-4-benzyl-5-[2-iodo-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 447.19 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-benzyl-5-[2-iodo-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 66716628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).