[(2S,5S)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanol

C12H13F3N2O4 — CID 126600223

IUPAC[(2S,5S)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanol
SMILESCc1cc(N2C[C@@H](CO)O[C@H]2C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13F3N2O4/c1-7-4-8(2-3-10(7)17(19)20)16-5-9(6-18)21-11(16)12(13,14)15/h2-4,9,11,18H,5-6H2,1H3/t9-,11-/m0/s1
InChIKeyAJYBPSBTNJJWMP-ONGXEEELSA-N
MW306.24 g/mol
LogP1.99
Rot. Bonds3

About [(2S,5S)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanol

[(2S,5S)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanol (PubChem CID 126600223) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is [(2S,5S)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanol.

Molecular Properties

Compound Name[(2S,5S)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanol
PubChem CID126600223
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name[(2S,5S)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanol
SMILESCc1cc(N2C[C@@H](CO)O[C@H]2C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13F3N2O4/c1-7-4-8(2-3-10(7)17(19)20)16-5-9(6-18)21-11(16)12(13,14)15/h2-4,9,11,18H,5-6H2,1H3/t9-,11-/m0/s1
InChIKeyAJYBPSBTNJJWMP-ONGXEEELSA-N
XLogP1.99
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzonitrile
CID 126600634
(2R,5S)-N-(6-cyano-3-pyridinyl)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600302
(2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid
CID 126600567
[6-methyl-4-(4-methyl-3-nitrophenyl)morpholin-2-yl]methanol
CID 102935281
[3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 159580602
[6-methyl-4-(5-methyl-2-nitrophenyl)morpholin-2-yl]methanol
CID 102935110
[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]methanol
CID 47281098
4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-nitrobenzonitrile
CID 126600439
N-(4-acetamidophenyl)-3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600224
1,2,5-trimethyl-4-(3-methyl-4-nitrophenyl)piperazine
CID 75440705
5-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-nitrobenzoic acid
CID 102933153
1-[5-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-nitrophenyl]ethanone
CID 104613687

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanol?
The IUPAC name of [(2S,5S)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanol (CID 126600223) is [(2S,5S)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanol.
What is the SMILES notation for [(2S,5S)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanol?
The canonical SMILES for [(2S,5S)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanol is Cc1cc(N2C[C@@H](CO)O[C@H]2C(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of [(2S,5S)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanol?
The InChIKey is AJYBPSBTNJJWMP-ONGXEEELSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-7-4-8(2-3-10(7)17(19)20)16-5-9(6-18)21-11(16)12(13,14)15/h2-4,9,11,18H,5-6H2,1H3/t9-,11-/m0/s1.
What are the key properties of [(2S,5S)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanol?
[(2S,5S)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanol has a molecular weight of 306.24 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanol is sourced from PubChem (CID 126600223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).