5-[2-bromo-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

C20H14BrF6NO2 — CID 123632949

IUPAC5-[2-bromo-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESO=C1OC(c2cccc(C(F)(F)F)c2)C2CCC(c3cc(C(F)(F)F)ccc3Br)N12
InChIInChI=1S/C20H14BrF6NO2/c21-14-5-4-12(20(25,26)27)9-13(14)15-6-7-16-17(30-18(29)28(15)16)10-2-1-3-11(8-10)19(22,23)24/h1-5,8-9,15-17H,6-7H2
InChIKeyQPMXTNSFDNELSE-UHFFFAOYSA-N
MW494.23 g/mol
LogP6.88
Rot. Bonds2

About 5-[2-bromo-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

5-[2-bromo-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 123632949) has the molecular formula C20H14BrF6NO2 and a molecular weight of 494.23 g/mol. Its IUPAC name is 5-[2-bromo-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.

Molecular Properties

Compound Name5-[2-bromo-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID123632949
Molecular FormulaC20H14BrF6NO2
Molecular Weight494.23 g/mol
Exact Mass493.01
IUPAC Name5-[2-bromo-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESO=C1OC(c2cccc(C(F)(F)F)c2)C2CCC(c3cc(C(F)(F)F)ccc3Br)N12
InChIInChI=1S/C20H14BrF6NO2/c21-14-5-4-12(20(25,26)27)9-13(14)15-6-7-16-17(30-18(29)28(15)16)10-2-1-3-11(8-10)19(22,23)24/h1-5,8-9,15-17H,6-7H2
InChIKeyQPMXTNSFDNELSE-UHFFFAOYSA-N
XLogP6.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.23
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[2-bromo-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The IUPAC name of 5-[2-bromo-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (CID 123632949) is 5-[2-bromo-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.
What is the SMILES notation for 5-[2-bromo-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The canonical SMILES for 5-[2-bromo-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is O=C1OC(c2cccc(C(F)(F)F)c2)C2CCC(c3cc(C(F)(F)F)ccc3Br)N12.
What is the InChIKey of 5-[2-bromo-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is QPMXTNSFDNELSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF6NO2/c21-14-5-4-12(20(25,26)27)9-13(14)15-6-7-16-17(30-18(29)28(15)16)10-2-1-3-11(8-10)19(22,23)24/h1-5,8-9,15-17H,6-7H2.
What are the key properties of 5-[2-bromo-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
5-[2-bromo-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 494.23 g/mol, XLogP of 6.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-bromo-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 123632949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).