4-(chloromethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3-oxazole

C11H8ClF2NO — CID 82818711

IUPAC4-(chloromethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3-oxazole
SMILESCc1ccc(F)c(-c2ocnc2CCl)c1F
InChIInChI=1S/C11H8ClF2NO/c1-6-2-3-7(13)9(10(6)14)11-8(4-12)15-5-16-11/h2-3,5H,4H2,1H3
InChIKeyPVZLYWLTBRMRRE-UHFFFAOYSA-N
MW243.64 g/mol
LogP3.67
Rot. Bonds2

About 4-(chloromethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3-oxazole

4-(chloromethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3-oxazole (PubChem CID 82818711) has the molecular formula C11H8ClF2NO and a molecular weight of 243.64 g/mol. Its IUPAC name is 4-(chloromethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-(chloromethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3-oxazole
PubChem CID82818711
Molecular FormulaC11H8ClF2NO
Molecular Weight243.64 g/mol
Exact Mass243.03
IUPAC Name4-(chloromethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3-oxazole
SMILESCc1ccc(F)c(-c2ocnc2CCl)c1F
InChIInChI=1S/C11H8ClF2NO/c1-6-2-3-7(13)9(10(6)14)11-8(4-12)15-5-16-11/h2-3,5H,4H2,1H3
InChIKeyPVZLYWLTBRMRRE-UHFFFAOYSA-N
XLogP3.67
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.64
LogP ≤ 53.67
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 4-(chloromethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3-oxazole?
The IUPAC name of 4-(chloromethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3-oxazole (CID 82818711) is 4-(chloromethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3-oxazole.
What is the SMILES notation for 4-(chloromethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3-oxazole?
The canonical SMILES for 4-(chloromethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3-oxazole is Cc1ccc(F)c(-c2ocnc2CCl)c1F.
What is the InChIKey of 4-(chloromethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3-oxazole?
The InChIKey is PVZLYWLTBRMRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF2NO/c1-6-2-3-7(13)9(10(6)14)11-8(4-12)15-5-16-11/h2-3,5H,4H2,1H3.
What are the key properties of 4-(chloromethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3-oxazole?
4-(chloromethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3-oxazole has a molecular weight of 243.64 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3-oxazole is sourced from PubChem (CID 82818711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).