5,5-difluoro-3-iodo-1-[4-(trifluoromethyl)phenyl]-6,7-dihydroindol-4-one

C15H9F5INO — CID 162383488

IUPAC5,5-difluoro-3-iodo-1-[4-(trifluoromethyl)phenyl]-6,7-dihydroindol-4-one
SMILESO=C1c2c(I)cn(-c3ccc(C(F)(F)F)cc3)c2CCC1(F)F
InChIInChI=1S/C15H9F5INO/c16-14(17)6-5-11-12(13(14)23)10(21)7-22(11)9-3-1-8(2-4-9)15(18,19)20/h1-4,7H,5-6H2
InChIKeyPGJNPMOXOZCQJA-UHFFFAOYSA-N
MW441.14 g/mol
LogP4.86
Rot. Bonds1

About 5,5-difluoro-3-iodo-1-[4-(trifluoromethyl)phenyl]-6,7-dihydroindol-4-one

5,5-difluoro-3-iodo-1-[4-(trifluoromethyl)phenyl]-6,7-dihydroindol-4-one (PubChem CID 162383488) has the molecular formula C15H9F5INO and a molecular weight of 441.14 g/mol. Its IUPAC name is 5,5-difluoro-3-iodo-1-[4-(trifluoromethyl)phenyl]-6,7-dihydroindol-4-one.

Molecular Properties

Compound Name5,5-difluoro-3-iodo-1-[4-(trifluoromethyl)phenyl]-6,7-dihydroindol-4-one
PubChem CID162383488
Molecular FormulaC15H9F5INO
Molecular Weight441.14 g/mol
Exact Mass440.96
IUPAC Name5,5-difluoro-3-iodo-1-[4-(trifluoromethyl)phenyl]-6,7-dihydroindol-4-one
SMILESO=C1c2c(I)cn(-c3ccc(C(F)(F)F)cc3)c2CCC1(F)F
InChIInChI=1S/C15H9F5INO/c16-14(17)6-5-11-12(13(14)23)10(21)7-22(11)9-3-1-8(2-4-9)15(18,19)20/h1-4,7H,5-6H2
InChIKeyPGJNPMOXOZCQJA-UHFFFAOYSA-N
XLogP4.86
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.14
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyridin-2-one
CID 58016522
5,5-difluoro-1-pyridin-4-yl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol
CID 162383431
2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decane-1,8-dione
CID 58230172
5-tert-butyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 67953096
(3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 154498751
1-phenyl-3-[4-(trifluoromethyl)phenyl]imidazol-2-one
CID 16719924
4'-hydroxy-6-(trifluoromethyl)spiro[3H-indene-2,1'-cyclohexane]-1-one
CID 70219036
5-phenyl-3-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-one
CID 102264524
1-[4-(trifluoromethyl)phenyl]azepan-2-one
CID 154102957
4-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-dione
CID 12904385
2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
CID 78374647
5-hydroxy-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 54289121

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-3-iodo-1-[4-(trifluoromethyl)phenyl]-6,7-dihydroindol-4-one?
The IUPAC name of 5,5-difluoro-3-iodo-1-[4-(trifluoromethyl)phenyl]-6,7-dihydroindol-4-one (CID 162383488) is 5,5-difluoro-3-iodo-1-[4-(trifluoromethyl)phenyl]-6,7-dihydroindol-4-one.
What is the SMILES notation for 5,5-difluoro-3-iodo-1-[4-(trifluoromethyl)phenyl]-6,7-dihydroindol-4-one?
The canonical SMILES for 5,5-difluoro-3-iodo-1-[4-(trifluoromethyl)phenyl]-6,7-dihydroindol-4-one is O=C1c2c(I)cn(-c3ccc(C(F)(F)F)cc3)c2CCC1(F)F.
What is the InChIKey of 5,5-difluoro-3-iodo-1-[4-(trifluoromethyl)phenyl]-6,7-dihydroindol-4-one?
The InChIKey is PGJNPMOXOZCQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F5INO/c16-14(17)6-5-11-12(13(14)23)10(21)7-22(11)9-3-1-8(2-4-9)15(18,19)20/h1-4,7H,5-6H2.
What are the key properties of 5,5-difluoro-3-iodo-1-[4-(trifluoromethyl)phenyl]-6,7-dihydroindol-4-one?
5,5-difluoro-3-iodo-1-[4-(trifluoromethyl)phenyl]-6,7-dihydroindol-4-one has a molecular weight of 441.14 g/mol, XLogP of 4.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-3-iodo-1-[4-(trifluoromethyl)phenyl]-6,7-dihydroindol-4-one is sourced from PubChem (CID 162383488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).