(4S,5S)-5-(4-bromophenyl)-4-nitro-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole

C16H10BrF3N2O3 — CID 134944719

IUPAC(4S,5S)-5-(4-bromophenyl)-4-nitro-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESO=[N+]([O-])[C@H]1C(c2ccccc2)=NO[C@]1(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C16H10BrF3N2O3/c17-12-8-6-11(7-9-12)15(16(18,19)20)14(22(23)24)13(21-25-15)10-4-2-1-3-5-10/h1-9,14H/t14-,15-/m0/s1
InChIKeyKPWOCLNTZAMIRL-GJZGRUSLSA-N
MW415.17 g/mol
LogP4.29
Rot. Bonds3

About (4S,5S)-5-(4-bromophenyl)-4-nitro-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole

(4S,5S)-5-(4-bromophenyl)-4-nitro-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 134944719) has the molecular formula C16H10BrF3N2O3 and a molecular weight of 415.17 g/mol. Its IUPAC name is (4S,5S)-5-(4-bromophenyl)-4-nitro-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name(4S,5S)-5-(4-bromophenyl)-4-nitro-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID134944719
Molecular FormulaC16H10BrF3N2O3
Molecular Weight415.17 g/mol
Exact Mass413.98
IUPAC Name(4S,5S)-5-(4-bromophenyl)-4-nitro-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESO=[N+]([O-])[C@H]1C(c2ccccc2)=NO[C@]1(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C16H10BrF3N2O3/c17-12-8-6-11(7-9-12)15(16(18,19)20)14(22(23)24)13(21-25-15)10-4-2-1-3-5-10/h1-9,14H/t14-,15-/m0/s1
InChIKeyKPWOCLNTZAMIRL-GJZGRUSLSA-N
XLogP4.29
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.17
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4S,5S)-5-(4-bromophenyl)-4-nitro-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of (4S,5S)-5-(4-bromophenyl)-4-nitro-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole (CID 134944719) is (4S,5S)-5-(4-bromophenyl)-4-nitro-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for (4S,5S)-5-(4-bromophenyl)-4-nitro-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for (4S,5S)-5-(4-bromophenyl)-4-nitro-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole is O=[N+]([O-])[C@H]1C(c2ccccc2)=NO[C@]1(c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of (4S,5S)-5-(4-bromophenyl)-4-nitro-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is KPWOCLNTZAMIRL-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H10BrF3N2O3/c17-12-8-6-11(7-9-12)15(16(18,19)20)14(22(23)24)13(21-25-15)10-4-2-1-3-5-10/h1-9,14H/t14-,15-/m0/s1.
What are the key properties of (4S,5S)-5-(4-bromophenyl)-4-nitro-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole?
(4S,5S)-5-(4-bromophenyl)-4-nitro-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 415.17 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(4-bromophenyl)-4-nitro-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 134944719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).