4-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3-cyclopropyl-5-methyl-1,2-oxazole

C15H13BrF3NO — CID 71223487

IUPAC4-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3-cyclopropyl-5-methyl-1,2-oxazole
SMILESCc1onc(C2CC2)c1Cc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C15H13BrF3NO/c1-8-12(14(20-21-8)9-2-3-9)7-10-6-11(15(17,18)19)4-5-13(10)16/h4-6,9H,2-3,7H2,1H3
InChIKeyNQEJXBFLKMQPPE-UHFFFAOYSA-N
MW360.17 g/mol
LogP5.23
Rot. Bonds3

About 4-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3-cyclopropyl-5-methyl-1,2-oxazole

4-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3-cyclopropyl-5-methyl-1,2-oxazole (PubChem CID 71223487) has the molecular formula C15H13BrF3NO and a molecular weight of 360.17 g/mol. Its IUPAC name is 4-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3-cyclopropyl-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3-cyclopropyl-5-methyl-1,2-oxazole
PubChem CID71223487
Molecular FormulaC15H13BrF3NO
Molecular Weight360.17 g/mol
Exact Mass359.01
IUPAC Name4-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3-cyclopropyl-5-methyl-1,2-oxazole
SMILESCc1onc(C2CC2)c1Cc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C15H13BrF3NO/c1-8-12(14(20-21-8)9-2-3-9)7-10-6-11(15(17,18)19)4-5-13(10)16/h4-6,9H,2-3,7H2,1H3
InChIKeyNQEJXBFLKMQPPE-UHFFFAOYSA-N
XLogP5.23
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.17
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3-cyclopropyl-5-methyl-1,2-oxazole?
The IUPAC name of 4-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3-cyclopropyl-5-methyl-1,2-oxazole (CID 71223487) is 4-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3-cyclopropyl-5-methyl-1,2-oxazole.
What is the SMILES notation for 4-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3-cyclopropyl-5-methyl-1,2-oxazole?
The canonical SMILES for 4-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3-cyclopropyl-5-methyl-1,2-oxazole is Cc1onc(C2CC2)c1Cc1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 4-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3-cyclopropyl-5-methyl-1,2-oxazole?
The InChIKey is NQEJXBFLKMQPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3NO/c1-8-12(14(20-21-8)9-2-3-9)7-10-6-11(15(17,18)19)4-5-13(10)16/h4-6,9H,2-3,7H2,1H3.
What are the key properties of 4-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3-cyclopropyl-5-methyl-1,2-oxazole?
4-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3-cyclopropyl-5-methyl-1,2-oxazole has a molecular weight of 360.17 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3-cyclopropyl-5-methyl-1,2-oxazole is sourced from PubChem (CID 71223487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).