3-[4-(chloromethyl)-3-methylphenyl]-5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazole

C19H15Cl3F3NO — CID 53371510

IUPAC3-[4-(chloromethyl)-3-methylphenyl]-5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazole
SMILESCc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2C)ccc1CCl
InChIInChI=1S/C19H15Cl3F3NO/c1-11-5-12(3-4-13(11)10-20)17-9-18(19(23,24)25,27-26(17)2)14-6-15(21)8-16(22)7-14/h3-9H,10H2,1-2H3
InChIKeyIMINUMVQAIGANO-UHFFFAOYSA-N
MW436.69 g/mol
LogP6.72
Rot. Bonds3

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

3-[4-(chloromethyl)-3-methylphenyl]-5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazole (PubChem CID 53371510) has the molecular formula C19H15Cl3F3NO and a molecular weight of 436.69 g/mol. Its IUPAC name is 3-[4-(chloromethyl)-3-methylphenyl]-5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazole.

Molecular Properties

Compound Name3-[4-(chloromethyl)-3-methylphenyl]-5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazole
PubChem CID53371510
Molecular FormulaC19H15Cl3F3NO
Molecular Weight436.69 g/mol
Exact Mass435.02
IUPAC Name3-[4-(chloromethyl)-3-methylphenyl]-5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazole
SMILESCc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2C)ccc1CCl
InChIInChI=1S/C19H15Cl3F3NO/c1-11-5-12(3-4-13(11)10-20)17-9-18(19(23,24)25,27-26(17)2)14-6-15(21)8-16(22)7-14/h3-9H,10H2,1-2H3
InChIKeyIMINUMVQAIGANO-UHFFFAOYSA-N
XLogP6.72
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.69
LogP ≤ 56.72
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)-3-methylphenyl]-5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazole?
The IUPAC name of 3-[4-(chloromethyl)-3-methylphenyl]-5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazole (CID 53371510) is 3-[4-(chloromethyl)-3-methylphenyl]-5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazole.
What is the SMILES notation for 3-[4-(chloromethyl)-3-methylphenyl]-5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazole?
The canonical SMILES for 3-[4-(chloromethyl)-3-methylphenyl]-5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazole is Cc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2C)ccc1CCl.
What is the InChIKey of 3-[4-(chloromethyl)-3-methylphenyl]-5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazole?
The InChIKey is IMINUMVQAIGANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl3F3NO/c1-11-5-12(3-4-13(11)10-20)17-9-18(19(23,24)25,27-26(17)2)14-6-15(21)8-16(22)7-14/h3-9H,10H2,1-2H3.
What are the key properties of 3-[4-(chloromethyl)-3-methylphenyl]-5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazole?
3-[4-(chloromethyl)-3-methylphenyl]-5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazole has a molecular weight of 436.69 g/mol, XLogP of 6.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)-3-methylphenyl]-5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazole is sourced from PubChem (CID 53371510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).