(2R)-2-(4-chlorophenyl)-1,1,1-trifluoro-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propan-2-ol

C13H10ClF3N2O4 — CID 134853985

IUPAC(2R)-2-(4-chlorophenyl)-1,1,1-trifluoro-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propan-2-ol
SMILESCc1noc(C[C@@](O)(c2ccc(Cl)cc2)C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C13H10ClF3N2O4/c1-7-11(19(21)22)10(23-18-7)6-12(20,13(15,16)17)8-2-4-9(14)5-3-8/h2-5,20H,6H2,1H3/t12-/m1/s1
InChIKeyVCYNOYYYDXJDFB-GFCCVEGCSA-N
MW350.68 g/mol
LogP3.54
Rot. Bonds4

About (2R)-2-(4-chlorophenyl)-1,1,1-trifluoro-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propan-2-ol

(2R)-2-(4-chlorophenyl)-1,1,1-trifluoro-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propan-2-ol (PubChem CID 134853985) has the molecular formula C13H10ClF3N2O4 and a molecular weight of 350.68 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenyl)-1,1,1-trifluoro-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-2-(4-chlorophenyl)-1,1,1-trifluoro-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propan-2-ol
PubChem CID134853985
Molecular FormulaC13H10ClF3N2O4
Molecular Weight350.68 g/mol
Exact Mass350.03
IUPAC Name(2R)-2-(4-chlorophenyl)-1,1,1-trifluoro-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propan-2-ol
SMILESCc1noc(C[C@@](O)(c2ccc(Cl)cc2)C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C13H10ClF3N2O4/c1-7-11(19(21)22)10(23-18-7)6-12(20,13(15,16)17)8-2-4-9(14)5-3-8/h2-5,20H,6H2,1H3/t12-/m1/s1
InChIKeyVCYNOYYYDXJDFB-GFCCVEGCSA-N
XLogP3.54
TPSA89.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.68
LogP ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chlorophenyl)-1,1,1-trifluoro-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propan-2-ol?
The IUPAC name of (2R)-2-(4-chlorophenyl)-1,1,1-trifluoro-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propan-2-ol (CID 134853985) is (2R)-2-(4-chlorophenyl)-1,1,1-trifluoro-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propan-2-ol.
What is the SMILES notation for (2R)-2-(4-chlorophenyl)-1,1,1-trifluoro-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propan-2-ol?
The canonical SMILES for (2R)-2-(4-chlorophenyl)-1,1,1-trifluoro-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propan-2-ol is Cc1noc(C[C@@](O)(c2ccc(Cl)cc2)C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of (2R)-2-(4-chlorophenyl)-1,1,1-trifluoro-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propan-2-ol?
The InChIKey is VCYNOYYYDXJDFB-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H10ClF3N2O4/c1-7-11(19(21)22)10(23-18-7)6-12(20,13(15,16)17)8-2-4-9(14)5-3-8/h2-5,20H,6H2,1H3/t12-/m1/s1.
What are the key properties of (2R)-2-(4-chlorophenyl)-1,1,1-trifluoro-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propan-2-ol?
(2R)-2-(4-chlorophenyl)-1,1,1-trifluoro-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propan-2-ol has a molecular weight of 350.68 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chlorophenyl)-1,1,1-trifluoro-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propan-2-ol is sourced from PubChem (CID 134853985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).