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

C13H12ClF2NO — CID 82818460

IUPAC2-(3-chloropropyl)-5-(2,6-difluoro-3-methylphenyl)-1,3-oxazole
SMILESCc1ccc(F)c(-c2cnc(CCCCl)o2)c1F
InChIInChI=1S/C13H12ClF2NO/c1-8-4-5-9(15)12(13(8)16)10-7-17-11(18-10)3-2-6-14/h4-5,7H,2-3,6H2,1H3
InChIKeyLODJFVKGQSEKMM-UHFFFAOYSA-N
MW271.69 g/mol
LogP4.10
Rot. Bonds4

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

2-(3-chloropropyl)-5-(2,6-difluoro-3-methylphenyl)-1,3-oxazole (PubChem CID 82818460) has the molecular formula C13H12ClF2NO and a molecular weight of 271.69 g/mol. Its IUPAC name is 2-(3-chloropropyl)-5-(2,6-difluoro-3-methylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-(3-chloropropyl)-5-(2,6-difluoro-3-methylphenyl)-1,3-oxazole
PubChem CID82818460
Molecular FormulaC13H12ClF2NO
Molecular Weight271.69 g/mol
Exact Mass271.06
IUPAC Name2-(3-chloropropyl)-5-(2,6-difluoro-3-methylphenyl)-1,3-oxazole
SMILESCc1ccc(F)c(-c2cnc(CCCCl)o2)c1F
InChIInChI=1S/C13H12ClF2NO/c1-8-4-5-9(15)12(13(8)16)10-7-17-11(18-10)3-2-6-14/h4-5,7H,2-3,6H2,1H3
InChIKeyLODJFVKGQSEKMM-UHFFFAOYSA-N
XLogP4.10
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.69
LogP ≤ 54.10
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 2-(3-chloropropyl)-5-(2,6-difluoro-3-methylphenyl)-1,3-oxazole?
The IUPAC name of 2-(3-chloropropyl)-5-(2,6-difluoro-3-methylphenyl)-1,3-oxazole (CID 82818460) is 2-(3-chloropropyl)-5-(2,6-difluoro-3-methylphenyl)-1,3-oxazole.
What is the SMILES notation for 2-(3-chloropropyl)-5-(2,6-difluoro-3-methylphenyl)-1,3-oxazole?
The canonical SMILES for 2-(3-chloropropyl)-5-(2,6-difluoro-3-methylphenyl)-1,3-oxazole is Cc1ccc(F)c(-c2cnc(CCCCl)o2)c1F.
What is the InChIKey of 2-(3-chloropropyl)-5-(2,6-difluoro-3-methylphenyl)-1,3-oxazole?
The InChIKey is LODJFVKGQSEKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2NO/c1-8-4-5-9(15)12(13(8)16)10-7-17-11(18-10)3-2-6-14/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 2-(3-chloropropyl)-5-(2,6-difluoro-3-methylphenyl)-1,3-oxazole?
2-(3-chloropropyl)-5-(2,6-difluoro-3-methylphenyl)-1,3-oxazole has a molecular weight of 271.69 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-5-(2,6-difluoro-3-methylphenyl)-1,3-oxazole is sourced from PubChem (CID 82818460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).