3-[4-(chloromethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole

C17H11Cl3F3NO — CID 86631548

IUPAC3-[4-(chloromethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESFC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(CCl)cc2)=NO1
InChIInChI=1S/C17H11Cl3F3NO/c18-9-10-1-3-11(4-2-10)15-8-16(25-24-15,17(21,22)23)12-5-13(19)7-14(20)6-12/h1-7H,8-9H2
InChIKeyVDZJYTVUGXKERN-UHFFFAOYSA-N
MW408.63 g/mol
LogP6.31
Rot. Bonds3

About 3-[4-(chloromethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole

3-[4-(chloromethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 86631548) has the molecular formula C17H11Cl3F3NO and a molecular weight of 408.63 g/mol. Its IUPAC name is 3-[4-(chloromethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[4-(chloromethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID86631548
Molecular FormulaC17H11Cl3F3NO
Molecular Weight408.63 g/mol
Exact Mass406.99
IUPAC Name3-[4-(chloromethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESFC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(CCl)cc2)=NO1
InChIInChI=1S/C17H11Cl3F3NO/c18-9-10-1-3-11(4-2-10)15-8-16(25-24-15,17(21,22)23)12-5-13(19)7-14(20)6-12/h1-7H,8-9H2
InChIKeyVDZJYTVUGXKERN-UHFFFAOYSA-N
XLogP6.31
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(chloromethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of 3-[4-(chloromethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (CID 86631548) is 3-[4-(chloromethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for 3-[4-(chloromethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for 3-[4-(chloromethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is FC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(CCl)cc2)=NO1.
What is the InChIKey of 3-[4-(chloromethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is VDZJYTVUGXKERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl3F3NO/c18-9-10-1-3-11(4-2-10)15-8-16(25-24-15,17(21,22)23)12-5-13(19)7-14(20)6-12/h1-7H,8-9H2.
What are the key properties of 3-[4-(chloromethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
3-[4-(chloromethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 408.63 g/mol, XLogP of 6.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 86631548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).