3-[2,3,6-trifluoro-5-methoxy-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one

C14H6F9NO2 — CID 150046325

IUPAC3-[2,3,6-trifluoro-5-methoxy-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one
SMILESCOc1c(F)c(-c2c(C(F)(F)F)cc[nH]c2=O)c(F)c(F)c1C(F)(F)F
InChIInChI=1S/C14H6F9NO2/c1-26-11-7(14(21,22)23)10(17)8(15)6(9(11)16)5-4(13(18,19)20)2-3-24-12(5)25/h2-3H,1H3,(H,24,25)
InChIKeyDKITWWGPZNNATK-UHFFFAOYSA-N
MW391.19 g/mol
LogP4.51
Rot. Bonds2

About 3-[2,3,6-trifluoro-5-methoxy-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one

3-[2,3,6-trifluoro-5-methoxy-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 150046325) has the molecular formula C14H6F9NO2 and a molecular weight of 391.19 g/mol. Its IUPAC name is 3-[2,3,6-trifluoro-5-methoxy-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[2,3,6-trifluoro-5-methoxy-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID150046325
Molecular FormulaC14H6F9NO2
Molecular Weight391.19 g/mol
Exact Mass391.03
IUPAC Name3-[2,3,6-trifluoro-5-methoxy-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one
SMILESCOc1c(F)c(-c2c(C(F)(F)F)cc[nH]c2=O)c(F)c(F)c1C(F)(F)F
InChIInChI=1S/C14H6F9NO2/c1-26-11-7(14(21,22)23)10(17)8(15)6(9(11)16)5-4(13(18,19)20)2-3-24-12(5)25/h2-3H,1H3,(H,24,25)
InChIKeyDKITWWGPZNNATK-UHFFFAOYSA-N
XLogP4.51
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.19
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,3,4,5,6-pentachlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 133092172
3-(2,3,6-trichlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 133091817
3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one
CID 88671034
3-methoxy-2-(trifluoromethyl)-1H-pyridin-4-one
CID 69022654
1,4-difluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene
CID 87457317
3-cyclopropyl-4-(trifluoromethyl)-1H-pyridin-2-one
CID 171825935
2-methoxy-3,4-bis(trifluoromethyl)benzaldehyde
CID 134640560
1,2,3,4,6-pentafluoro-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-9-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene
CID 87428315
1,2,4,5-tetrafluoro-3-(4-methoxyphenyl)-6-(trifluoromethyl)benzene
CID 71424392
2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 542065
4-[6-fluoro-2-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585510
3,4-bis(trifluoromethyl)-1H-pyridine-2-thione
CID 133095140

Frequently Asked Questions

What is the IUPAC name of 3-[2,3,6-trifluoro-5-methoxy-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 3-[2,3,6-trifluoro-5-methoxy-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one (CID 150046325) is 3-[2,3,6-trifluoro-5-methoxy-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-[2,3,6-trifluoro-5-methoxy-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 3-[2,3,6-trifluoro-5-methoxy-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one is COc1c(F)c(-c2c(C(F)(F)F)cc[nH]c2=O)c(F)c(F)c1C(F)(F)F.
What is the InChIKey of 3-[2,3,6-trifluoro-5-methoxy-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is DKITWWGPZNNATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F9NO2/c1-26-11-7(14(21,22)23)10(17)8(15)6(9(11)16)5-4(13(18,19)20)2-3-24-12(5)25/h2-3H,1H3,(H,24,25).
What are the key properties of 3-[2,3,6-trifluoro-5-methoxy-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one?
3-[2,3,6-trifluoro-5-methoxy-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 391.19 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3,6-trifluoro-5-methoxy-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 150046325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).