(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

C12H9F6NO2 — CID 23583229

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@@H]1NC(=O)O[C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H9F6NO2/c1-5-9(21-10(20)19-5)6-2-7(11(13,14)15)4-8(3-6)12(16,17)18/h2-5,9H,1H3,(H,19,20)/t5-,9-/m0/s1
InChIKeyOHIDCVTXTYVGRO-CDUCUWFYSA-N
MW313.20 g/mol
LogP3.89
Rot. Bonds1

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 23583229) has the molecular formula C12H9F6NO2 and a molecular weight of 313.20 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID23583229
Molecular FormulaC12H9F6NO2
Molecular Weight313.20 g/mol
Exact Mass313.05
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@@H]1NC(=O)O[C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H9F6NO2/c1-5-9(21-10(20)19-5)6-2-7(11(13,14)15)4-8(3-6)12(16,17)18/h2-5,9H,1H3,(H,19,20)/t5-,9-/m0/s1
InChIKeyOHIDCVTXTYVGRO-CDUCUWFYSA-N
XLogP3.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (CID 23583229) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is C[C@@H]1NC(=O)O[C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is OHIDCVTXTYVGRO-CDUCUWFYSA-N. The full InChI is InChI=1S/C12H9F6NO2/c1-5-9(21-10(20)19-5)6-2-7(11(13,14)15)4-8(3-6)12(16,17)18/h2-5,9H,1H3,(H,19,20)/t5-,9-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 313.20 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 23583229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).