2-[[6-iodo-2-(trifluoromethyl)quinolin-4-yl]oxymethyl]-4,5-dimethyl-1,3-oxazole

C16H12F3IN2O2 — CID 167934590

IUPAC2-[[6-iodo-2-(trifluoromethyl)quinolin-4-yl]oxymethyl]-4,5-dimethyl-1,3-oxazole
SMILESCc1nc(COc2cc(C(F)(F)F)nc3ccc(I)cc23)oc1C
InChIInChI=1S/C16H12F3IN2O2/c1-8-9(2)24-15(21-8)7-23-13-6-14(16(17,18)19)22-12-4-3-10(20)5-11(12)13/h3-6H,7H2,1-2H3
InChIKeyCVNGZBRWIPQMBT-UHFFFAOYSA-N
MW448.18 g/mol
LogP5.04
Rot. Bonds3

About 2-[[6-iodo-2-(trifluoromethyl)quinolin-4-yl]oxymethyl]-4,5-dimethyl-1,3-oxazole

2-[[6-iodo-2-(trifluoromethyl)quinolin-4-yl]oxymethyl]-4,5-dimethyl-1,3-oxazole (PubChem CID 167934590) has the molecular formula C16H12F3IN2O2 and a molecular weight of 448.18 g/mol. Its IUPAC name is 2-[[6-iodo-2-(trifluoromethyl)quinolin-4-yl]oxymethyl]-4,5-dimethyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[6-iodo-2-(trifluoromethyl)quinolin-4-yl]oxymethyl]-4,5-dimethyl-1,3-oxazole
PubChem CID167934590
Molecular FormulaC16H12F3IN2O2
Molecular Weight448.18 g/mol
Exact Mass447.99
IUPAC Name2-[[6-iodo-2-(trifluoromethyl)quinolin-4-yl]oxymethyl]-4,5-dimethyl-1,3-oxazole
SMILESCc1nc(COc2cc(C(F)(F)F)nc3ccc(I)cc23)oc1C
InChIInChI=1S/C16H12F3IN2O2/c1-8-9(2)24-15(21-8)7-23-13-6-14(16(17,18)19)22-12-4-3-10(20)5-11(12)13/h3-6H,7H2,1-2H3
InChIKeyCVNGZBRWIPQMBT-UHFFFAOYSA-N
XLogP5.04
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.18
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-iodo-2-(trifluoromethyl)quinolin-4-yl]oxymethyl]-4,5-dimethyl-1,3-oxazole?
The IUPAC name of 2-[[6-iodo-2-(trifluoromethyl)quinolin-4-yl]oxymethyl]-4,5-dimethyl-1,3-oxazole (CID 167934590) is 2-[[6-iodo-2-(trifluoromethyl)quinolin-4-yl]oxymethyl]-4,5-dimethyl-1,3-oxazole.
What is the SMILES notation for 2-[[6-iodo-2-(trifluoromethyl)quinolin-4-yl]oxymethyl]-4,5-dimethyl-1,3-oxazole?
The canonical SMILES for 2-[[6-iodo-2-(trifluoromethyl)quinolin-4-yl]oxymethyl]-4,5-dimethyl-1,3-oxazole is Cc1nc(COc2cc(C(F)(F)F)nc3ccc(I)cc23)oc1C.
What is the InChIKey of 2-[[6-iodo-2-(trifluoromethyl)quinolin-4-yl]oxymethyl]-4,5-dimethyl-1,3-oxazole?
The InChIKey is CVNGZBRWIPQMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3IN2O2/c1-8-9(2)24-15(21-8)7-23-13-6-14(16(17,18)19)22-12-4-3-10(20)5-11(12)13/h3-6H,7H2,1-2H3.
What are the key properties of 2-[[6-iodo-2-(trifluoromethyl)quinolin-4-yl]oxymethyl]-4,5-dimethyl-1,3-oxazole?
2-[[6-iodo-2-(trifluoromethyl)quinolin-4-yl]oxymethyl]-4,5-dimethyl-1,3-oxazole has a molecular weight of 448.18 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-iodo-2-(trifluoromethyl)quinolin-4-yl]oxymethyl]-4,5-dimethyl-1,3-oxazole is sourced from PubChem (CID 167934590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).