bis[3-(4-bromophenyl)-4-(trifluoromethyl)-1,2-oxazol-5-yl]methanone

C21H8Br2F6N2O3 — CID 174727062

IUPACbis[3-(4-bromophenyl)-4-(trifluoromethyl)-1,2-oxazol-5-yl]methanone
SMILESO=C(c1onc(-c2ccc(Br)cc2)c1C(F)(F)F)c1onc(-c2ccc(Br)cc2)c1C(F)(F)F
InChIInChI=1S/C21H8Br2F6N2O3/c22-11-5-1-9(2-6-11)15-13(20(24,25)26)18(33-30-15)17(32)19-14(21(27,28)29)16(31-34-19)10-3-7-12(23)8-4-10/h1-8H
InChIKeyCCAQITBYAOAHKF-UHFFFAOYSA-N
MW610.10 g/mol
LogP7.79
Rot. Bonds4

About bis[3-(4-bromophenyl)-4-(trifluoromethyl)-1,2-oxazol-5-yl]methanone

bis[3-(4-bromophenyl)-4-(trifluoromethyl)-1,2-oxazol-5-yl]methanone (PubChem CID 174727062) has the molecular formula C21H8Br2F6N2O3 and a molecular weight of 610.10 g/mol. Its IUPAC name is bis[3-(4-bromophenyl)-4-(trifluoromethyl)-1,2-oxazol-5-yl]methanone.

Molecular Properties

Compound Namebis[3-(4-bromophenyl)-4-(trifluoromethyl)-1,2-oxazol-5-yl]methanone
PubChem CID174727062
Molecular FormulaC21H8Br2F6N2O3
Molecular Weight610.10 g/mol
Exact Mass607.88
IUPAC Namebis[3-(4-bromophenyl)-4-(trifluoromethyl)-1,2-oxazol-5-yl]methanone
SMILESO=C(c1onc(-c2ccc(Br)cc2)c1C(F)(F)F)c1onc(-c2ccc(Br)cc2)c1C(F)(F)F
InChIInChI=1S/C21H8Br2F6N2O3/c22-11-5-1-9(2-6-11)15-13(20(24,25)26)18(33-30-15)17(32)19-14(21(27,28)29)16(31-34-19)10-3-7-12(23)8-4-10/h1-8H
InChIKeyCCAQITBYAOAHKF-UHFFFAOYSA-N
XLogP7.79
TPSA69.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.10
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of bis[3-(4-bromophenyl)-4-(trifluoromethyl)-1,2-oxazol-5-yl]methanone?
The IUPAC name of bis[3-(4-bromophenyl)-4-(trifluoromethyl)-1,2-oxazol-5-yl]methanone (CID 174727062) is bis[3-(4-bromophenyl)-4-(trifluoromethyl)-1,2-oxazol-5-yl]methanone.
What is the SMILES notation for bis[3-(4-bromophenyl)-4-(trifluoromethyl)-1,2-oxazol-5-yl]methanone?
The canonical SMILES for bis[3-(4-bromophenyl)-4-(trifluoromethyl)-1,2-oxazol-5-yl]methanone is O=C(c1onc(-c2ccc(Br)cc2)c1C(F)(F)F)c1onc(-c2ccc(Br)cc2)c1C(F)(F)F.
What is the InChIKey of bis[3-(4-bromophenyl)-4-(trifluoromethyl)-1,2-oxazol-5-yl]methanone?
The InChIKey is CCAQITBYAOAHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H8Br2F6N2O3/c22-11-5-1-9(2-6-11)15-13(20(24,25)26)18(33-30-15)17(32)19-14(21(27,28)29)16(31-34-19)10-3-7-12(23)8-4-10/h1-8H.
What are the key properties of bis[3-(4-bromophenyl)-4-(trifluoromethyl)-1,2-oxazol-5-yl]methanone?
bis[3-(4-bromophenyl)-4-(trifluoromethyl)-1,2-oxazol-5-yl]methanone has a molecular weight of 610.10 g/mol, XLogP of 7.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(4-bromophenyl)-4-(trifluoromethyl)-1,2-oxazol-5-yl]methanone is sourced from PubChem (CID 174727062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).