5-[(1S,2S)-2-(4-chlorophenyl)-2-(trifluoromethyl)cyclopropyl]-3-methyl-4-nitro-1,2-oxazole

C14H10ClF3N2O3 — CID 162403067

IUPAC5-[(1S,2S)-2-(4-chlorophenyl)-2-(trifluoromethyl)cyclopropyl]-3-methyl-4-nitro-1,2-oxazole
SMILESCc1noc([C@H]2C[C@]2(c2ccc(Cl)cc2)C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C14H10ClF3N2O3/c1-7-11(20(21)22)12(23-19-7)10-6-13(10,14(16,17)18)8-2-4-9(15)5-3-8/h2-5,10H,6H2,1H3/t10-,13-/m1/s1
InChIKeyOLURAUCZVAXLED-ZWNOBZJWSA-N
MW346.69 g/mol
LogP4.53
Rot. Bonds3

About 5-[(1S,2S)-2-(4-chlorophenyl)-2-(trifluoromethyl)cyclopropyl]-3-methyl-4-nitro-1,2-oxazole

5-[(1S,2S)-2-(4-chlorophenyl)-2-(trifluoromethyl)cyclopropyl]-3-methyl-4-nitro-1,2-oxazole (PubChem CID 162403067) has the molecular formula C14H10ClF3N2O3 and a molecular weight of 346.69 g/mol. Its IUPAC name is 5-[(1S,2S)-2-(4-chlorophenyl)-2-(trifluoromethyl)cyclopropyl]-3-methyl-4-nitro-1,2-oxazole.

Molecular Properties

Compound Name5-[(1S,2S)-2-(4-chlorophenyl)-2-(trifluoromethyl)cyclopropyl]-3-methyl-4-nitro-1,2-oxazole
PubChem CID162403067
Molecular FormulaC14H10ClF3N2O3
Molecular Weight346.69 g/mol
Exact Mass346.03
IUPAC Name5-[(1S,2S)-2-(4-chlorophenyl)-2-(trifluoromethyl)cyclopropyl]-3-methyl-4-nitro-1,2-oxazole
SMILESCc1noc([C@H]2C[C@]2(c2ccc(Cl)cc2)C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C14H10ClF3N2O3/c1-7-11(20(21)22)12(23-19-7)10-6-13(10,14(16,17)18)8-2-4-9(15)5-3-8/h2-5,10H,6H2,1H3/t10-,13-/m1/s1
InChIKeyOLURAUCZVAXLED-ZWNOBZJWSA-N
XLogP4.53
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.69
LogP ≤ 54.53
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 5-[(1S,2S)-2-(4-chlorophenyl)-2-(trifluoromethyl)cyclopropyl]-3-methyl-4-nitro-1,2-oxazole?
The IUPAC name of 5-[(1S,2S)-2-(4-chlorophenyl)-2-(trifluoromethyl)cyclopropyl]-3-methyl-4-nitro-1,2-oxazole (CID 162403067) is 5-[(1S,2S)-2-(4-chlorophenyl)-2-(trifluoromethyl)cyclopropyl]-3-methyl-4-nitro-1,2-oxazole.
What is the SMILES notation for 5-[(1S,2S)-2-(4-chlorophenyl)-2-(trifluoromethyl)cyclopropyl]-3-methyl-4-nitro-1,2-oxazole?
The canonical SMILES for 5-[(1S,2S)-2-(4-chlorophenyl)-2-(trifluoromethyl)cyclopropyl]-3-methyl-4-nitro-1,2-oxazole is Cc1noc([C@H]2C[C@]2(c2ccc(Cl)cc2)C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 5-[(1S,2S)-2-(4-chlorophenyl)-2-(trifluoromethyl)cyclopropyl]-3-methyl-4-nitro-1,2-oxazole?
The InChIKey is OLURAUCZVAXLED-ZWNOBZJWSA-N. The full InChI is InChI=1S/C14H10ClF3N2O3/c1-7-11(20(21)22)12(23-19-7)10-6-13(10,14(16,17)18)8-2-4-9(15)5-3-8/h2-5,10H,6H2,1H3/t10-,13-/m1/s1.
What are the key properties of 5-[(1S,2S)-2-(4-chlorophenyl)-2-(trifluoromethyl)cyclopropyl]-3-methyl-4-nitro-1,2-oxazole?
5-[(1S,2S)-2-(4-chlorophenyl)-2-(trifluoromethyl)cyclopropyl]-3-methyl-4-nitro-1,2-oxazole has a molecular weight of 346.69 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2S)-2-(4-chlorophenyl)-2-(trifluoromethyl)cyclopropyl]-3-methyl-4-nitro-1,2-oxazole is sourced from PubChem (CID 162403067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).