3-[3,5-bis(trifluoromethyl)anilino]-1,2-dihydropyrrol-5-one

C12H8F6N2O — CID 139933599

IUPAC3-[3,5-bis(trifluoromethyl)anilino]-1,2-dihydropyrrol-5-one
SMILESO=C1C=C(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1
InChIInChI=1S/C12H8F6N2O/c13-11(14,15)6-1-7(12(16,17)18)3-8(2-6)20-9-4-10(21)19-5-9/h1-4,20H,5H2,(H,19,21)
InChIKeyQYRUTXWJSFHXSE-UHFFFAOYSA-N
MW310.20 g/mol
LogP3.15
Rot. Bonds2

About 3-[3,5-bis(trifluoromethyl)anilino]-1,2-dihydropyrrol-5-one

3-[3,5-bis(trifluoromethyl)anilino]-1,2-dihydropyrrol-5-one (PubChem CID 139933599) has the molecular formula C12H8F6N2O and a molecular weight of 310.20 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)anilino]-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)anilino]-1,2-dihydropyrrol-5-one
PubChem CID139933599
Molecular FormulaC12H8F6N2O
Molecular Weight310.20 g/mol
Exact Mass310.05
IUPAC Name3-[3,5-bis(trifluoromethyl)anilino]-1,2-dihydropyrrol-5-one
SMILESO=C1C=C(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1
InChIInChI=1S/C12H8F6N2O/c13-11(14,15)6-1-7(12(16,17)18)3-8(2-6)20-9-4-10(21)19-5-9/h1-4,20H,5H2,(H,19,21)
InChIKeyQYRUTXWJSFHXSE-UHFFFAOYSA-N
XLogP3.15
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)anilino]-1,2-dihydropyrrol-5-one?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)anilino]-1,2-dihydropyrrol-5-one (CID 139933599) is 3-[3,5-bis(trifluoromethyl)anilino]-1,2-dihydropyrrol-5-one.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)anilino]-1,2-dihydropyrrol-5-one?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)anilino]-1,2-dihydropyrrol-5-one is O=C1C=C(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)anilino]-1,2-dihydropyrrol-5-one?
The InChIKey is QYRUTXWJSFHXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6N2O/c13-11(14,15)6-1-7(12(16,17)18)3-8(2-6)20-9-4-10(21)19-5-9/h1-4,20H,5H2,(H,19,21).
What are the key properties of 3-[3,5-bis(trifluoromethyl)anilino]-1,2-dihydropyrrol-5-one?
3-[3,5-bis(trifluoromethyl)anilino]-1,2-dihydropyrrol-5-one has a molecular weight of 310.20 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)anilino]-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 139933599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).