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

C23H8F12N2O3 — CID 174726964

IUPACbis[4-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methanone
SMILESO=C(c1onc(-c2ccc(C(F)(F)F)cc2)c1C(F)(F)F)c1onc(-c2ccc(C(F)(F)F)cc2)c1C(F)(F)F
InChIInChI=1S/C23H8F12N2O3/c24-20(25,26)11-5-1-9(2-6-11)15-13(22(30,31)32)18(39-36-15)17(38)19-14(23(33,34)35)16(37-40-19)10-3-7-12(8-4-10)21(27,28)29/h1-8H
InChIKeyDJCONIVJMCYYRC-UHFFFAOYSA-N
MW588.30 g/mol
LogP8.30
Rot. Bonds4

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

bis[4-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methanone (PubChem CID 174726964) has the molecular formula C23H8F12N2O3 and a molecular weight of 588.30 g/mol. Its IUPAC name is bis[4-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methanone.

Molecular Properties

Compound Namebis[4-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methanone
PubChem CID174726964
Molecular FormulaC23H8F12N2O3
Molecular Weight588.30 g/mol
Exact Mass588.03
IUPAC Namebis[4-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methanone
SMILESO=C(c1onc(-c2ccc(C(F)(F)F)cc2)c1C(F)(F)F)c1onc(-c2ccc(C(F)(F)F)cc2)c1C(F)(F)F
InChIInChI=1S/C23H8F12N2O3/c24-20(25,26)11-5-1-9(2-6-11)15-13(22(30,31)32)18(39-36-15)17(38)19-14(23(33,34)35)16(37-40-19)10-3-7-12(8-4-10)21(27,28)29/h1-8H
InChIKeyDJCONIVJMCYYRC-UHFFFAOYSA-N
XLogP8.30
TPSA69.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.30
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of bis[4-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methanone?
The IUPAC name of bis[4-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methanone (CID 174726964) is bis[4-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methanone.
What is the SMILES notation for bis[4-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methanone?
The canonical SMILES for bis[4-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methanone is O=C(c1onc(-c2ccc(C(F)(F)F)cc2)c1C(F)(F)F)c1onc(-c2ccc(C(F)(F)F)cc2)c1C(F)(F)F.
What is the InChIKey of bis[4-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methanone?
The InChIKey is DJCONIVJMCYYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H8F12N2O3/c24-20(25,26)11-5-1-9(2-6-11)15-13(22(30,31)32)18(39-36-15)17(38)19-14(23(33,34)35)16(37-40-19)10-3-7-12(8-4-10)21(27,28)29/h1-8H.
What are the key properties of bis[4-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methanone?
bis[4-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methanone has a molecular weight of 588.30 g/mol, XLogP of 8.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methanone is sourced from PubChem (CID 174726964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).