3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole

C21H22Cl2FNO2S — CID 10789305

IUPAC3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole
SMILESCc1ccc([S@](=O)CC2(CF)CC(c3c(C)c(Cl)c(C)c(Cl)c3C)=NO2)cc1
InChIInChI=1S/C21H22Cl2FNO2S/c1-12-5-7-16(8-6-12)28(26)11-21(10-24)9-17(25-27-21)18-13(2)19(22)15(4)20(23)14(18)3/h5-8H,9-11H2,1-4H3/t21?,28-/m1/s1
InChIKeyJBYHZCDPDQNPAE-ZSTWXAJCSA-N
MW442.38 g/mol
LogP5.87
Rot. Bonds5

About 3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole

3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole (PubChem CID 10789305) has the molecular formula C21H22Cl2FNO2S and a molecular weight of 442.38 g/mol. Its IUPAC name is 3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole.

Molecular Properties

Compound Name3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole
PubChem CID10789305
Molecular FormulaC21H22Cl2FNO2S
Molecular Weight442.38 g/mol
Exact Mass441.07
IUPAC Name3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole
SMILESCc1ccc([S@](=O)CC2(CF)CC(c3c(C)c(Cl)c(C)c(Cl)c3C)=NO2)cc1
InChIInChI=1S/C21H22Cl2FNO2S/c1-12-5-7-16(8-6-12)28(26)11-21(10-24)9-17(25-27-21)18-13(2)19(22)15(4)20(23)14(18)3/h5-8H,9-11H2,1-4H3/t21?,28-/m1/s1
InChIKeyJBYHZCDPDQNPAE-ZSTWXAJCSA-N
XLogP5.87
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.38
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole?
The IUPAC name of 3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole (CID 10789305) is 3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole.
What is the SMILES notation for 3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole?
The canonical SMILES for 3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole is Cc1ccc([S@](=O)CC2(CF)CC(c3c(C)c(Cl)c(C)c(Cl)c3C)=NO2)cc1.
What is the InChIKey of 3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole?
The InChIKey is JBYHZCDPDQNPAE-ZSTWXAJCSA-N. The full InChI is InChI=1S/C21H22Cl2FNO2S/c1-12-5-7-16(8-6-12)28(26)11-21(10-24)9-17(25-27-21)18-13(2)19(22)15(4)20(23)14(18)3/h5-8H,9-11H2,1-4H3/t21?,28-/m1/s1.
What are the key properties of 3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole?
3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole has a molecular weight of 442.38 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole is sourced from PubChem (CID 10789305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).