bis[2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-4-pyridinyl]methanone

C27H12F12N2O — CID 88831856

IUPACbis[2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-4-pyridinyl]methanone
SMILESO=C(c1cc(-c2cccc(C(F)(F)F)c2)nc(C(F)(F)F)c1)c1cc(-c2cccc(C(F)(F)F)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C27H12F12N2O/c28-24(29,30)17-5-1-3-13(7-17)19-9-15(11-21(40-19)26(34,35)36)23(42)16-10-20(41-22(12-16)27(37,38)39)14-4-2-6-18(8-14)25(31,32)33/h1-12H
InChIKeyWLCQYEMKKYWQBN-UHFFFAOYSA-N
MW608.38 g/mol
LogP9.12
Rot. Bonds4

About bis[2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-4-pyridinyl]methanone

bis[2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-4-pyridinyl]methanone (PubChem CID 88831856) has the molecular formula C27H12F12N2O and a molecular weight of 608.38 g/mol. Its IUPAC name is bis[2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-4-pyridinyl]methanone.

Molecular Properties

Compound Namebis[2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-4-pyridinyl]methanone
PubChem CID88831856
Molecular FormulaC27H12F12N2O
Molecular Weight608.38 g/mol
Exact Mass608.08
IUPAC Namebis[2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-4-pyridinyl]methanone
SMILESO=C(c1cc(-c2cccc(C(F)(F)F)c2)nc(C(F)(F)F)c1)c1cc(-c2cccc(C(F)(F)F)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C27H12F12N2O/c28-24(29,30)17-5-1-3-13(7-17)19-9-15(11-21(40-19)26(34,35)36)23(42)16-10-20(41-22(12-16)27(37,38)39)14-4-2-6-18(8-14)25(31,32)33/h1-12H
InChIKeyWLCQYEMKKYWQBN-UHFFFAOYSA-N
XLogP9.12
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.38
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis[2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-4-pyridinyl]methanone?
The IUPAC name of bis[2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-4-pyridinyl]methanone (CID 88831856) is bis[2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-4-pyridinyl]methanone.
What is the SMILES notation for bis[2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-4-pyridinyl]methanone?
The canonical SMILES for bis[2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-4-pyridinyl]methanone is O=C(c1cc(-c2cccc(C(F)(F)F)c2)nc(C(F)(F)F)c1)c1cc(-c2cccc(C(F)(F)F)c2)nc(C(F)(F)F)c1.
What is the InChIKey of bis[2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-4-pyridinyl]methanone?
The InChIKey is WLCQYEMKKYWQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H12F12N2O/c28-24(29,30)17-5-1-3-13(7-17)19-9-15(11-21(40-19)26(34,35)36)23(42)16-10-20(41-22(12-16)27(37,38)39)14-4-2-6-18(8-14)25(31,32)33/h1-12H.
What are the key properties of bis[2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-4-pyridinyl]methanone?
bis[2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-4-pyridinyl]methanone has a molecular weight of 608.38 g/mol, XLogP of 9.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-4-pyridinyl]methanone is sourced from PubChem (CID 88831856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).