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

C15H15ClF3NO — CID 57498317

IUPAC3-[4-butyl-2-(trifluoromethyl)phenyl]-5-(chloromethyl)-1,2-oxazole
SMILESCCCCc1ccc(-c2cc(CCl)on2)c(C(F)(F)F)c1
InChIInChI=1S/C15H15ClF3NO/c1-2-3-4-10-5-6-12(13(7-10)15(17,18)19)14-8-11(9-16)21-20-14/h5-8H,2-4,9H2,1H3
InChIKeyKMMDVPFRLIPPND-UHFFFAOYSA-N
MW317.74 g/mol
LogP5.44
Rot. Bonds5

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

3-[4-butyl-2-(trifluoromethyl)phenyl]-5-(chloromethyl)-1,2-oxazole (PubChem CID 57498317) has the molecular formula C15H15ClF3NO and a molecular weight of 317.74 g/mol. Its IUPAC name is 3-[4-butyl-2-(trifluoromethyl)phenyl]-5-(chloromethyl)-1,2-oxazole.

Molecular Properties

Compound Name3-[4-butyl-2-(trifluoromethyl)phenyl]-5-(chloromethyl)-1,2-oxazole
PubChem CID57498317
Molecular FormulaC15H15ClF3NO
Molecular Weight317.74 g/mol
Exact Mass317.08
IUPAC Name3-[4-butyl-2-(trifluoromethyl)phenyl]-5-(chloromethyl)-1,2-oxazole
SMILESCCCCc1ccc(-c2cc(CCl)on2)c(C(F)(F)F)c1
InChIInChI=1S/C15H15ClF3NO/c1-2-3-4-10-5-6-12(13(7-10)15(17,18)19)14-8-11(9-16)21-20-14/h5-8H,2-4,9H2,1H3
InChIKeyKMMDVPFRLIPPND-UHFFFAOYSA-N
XLogP5.44
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.74
LogP ≤ 55.44
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-butyl-2-(trifluoromethyl)phenyl]-5-(chloromethyl)-1,2-oxazole?
The IUPAC name of 3-[4-butyl-2-(trifluoromethyl)phenyl]-5-(chloromethyl)-1,2-oxazole (CID 57498317) is 3-[4-butyl-2-(trifluoromethyl)phenyl]-5-(chloromethyl)-1,2-oxazole.
What is the SMILES notation for 3-[4-butyl-2-(trifluoromethyl)phenyl]-5-(chloromethyl)-1,2-oxazole?
The canonical SMILES for 3-[4-butyl-2-(trifluoromethyl)phenyl]-5-(chloromethyl)-1,2-oxazole is CCCCc1ccc(-c2cc(CCl)on2)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-butyl-2-(trifluoromethyl)phenyl]-5-(chloromethyl)-1,2-oxazole?
The InChIKey is KMMDVPFRLIPPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3NO/c1-2-3-4-10-5-6-12(13(7-10)15(17,18)19)14-8-11(9-16)21-20-14/h5-8H,2-4,9H2,1H3.
What are the key properties of 3-[4-butyl-2-(trifluoromethyl)phenyl]-5-(chloromethyl)-1,2-oxazole?
3-[4-butyl-2-(trifluoromethyl)phenyl]-5-(chloromethyl)-1,2-oxazole has a molecular weight of 317.74 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-butyl-2-(trifluoromethyl)phenyl]-5-(chloromethyl)-1,2-oxazole is sourced from PubChem (CID 57498317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).