5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]pyridine-3-carbonitrile

C16H8F6N2O2 — CID 146523514

IUPAC5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]pyridine-3-carbonitrile
SMILESN#Cc1cncc(Oc2ccc3c(c2C(F)F)C(O)C(F)(F)C3(F)F)c1
InChIInChI=1S/C16H8F6N2O2/c17-14(18)12-10(26-8-3-7(4-23)5-24-6-8)2-1-9-11(12)13(25)16(21,22)15(9,19)20/h1-3,5-6,13-14,25H
InChIKeyXBHRQADJPXZNSU-UHFFFAOYSA-N
MW374.24 g/mol
LogP4.46
Rot. Bonds3

About 5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]pyridine-3-carbonitrile

5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]pyridine-3-carbonitrile (PubChem CID 146523514) has the molecular formula C16H8F6N2O2 and a molecular weight of 374.24 g/mol. Its IUPAC name is 5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]pyridine-3-carbonitrile
PubChem CID146523514
Molecular FormulaC16H8F6N2O2
Molecular Weight374.24 g/mol
Exact Mass374.05
IUPAC Name5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]pyridine-3-carbonitrile
SMILESN#Cc1cncc(Oc2ccc3c(c2C(F)F)C(O)C(F)(F)C3(F)F)c1
InChIInChI=1S/C16H8F6N2O2/c17-14(18)12-10(26-8-3-7(4-23)5-24-6-8)2-1-9-11(12)13(25)16(21,22)15(9,19)20/h1-3,5-6,13-14,25H
InChIKeyXBHRQADJPXZNSU-UHFFFAOYSA-N
XLogP4.46
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[(1S)-7-(difluoromethylsulfonyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
CID 117947041
(1R,3S)-7-(5-cyanopyridin-3-yl)oxy-1,2,2-trifluoro-3-hydroxy-1,3-dihydroindene-4-sulfonamide
CID 117947057
5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
CID 117947082
5-[[(1S,3R)-2,2,3-trifluoro-7-(fluoromethylsulfonyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
CID 117947113
5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonimidoyl)-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
CID 117947157
5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
CID 117947164
5-[[(1S,2R)-2-fluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile
CID 121280568
5-[[1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile
CID 122506262
1,3,3,4,4-pentafluoro-7-((5-fluoropyridin-3-yl)oxy)-1,2,3,4-tetrahydro-2aH-cyclopenta[cd]inden-2a-ol
CID 155214337
(3S)-7-(5-cyanopyridin-3-yl)oxy-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-sulfonamide
CID 117947178
7-(difluoromethyl)-2,2,3,3-tetrafluoro-6-(5-fluoropyridin-3-yl)oxy-1H-inden-1-ol
CID 146523521
(R)-7-(difluoromethyl)-2,2,3,3-tetrafluoro-6-((5-fluoropyridin-3-yl)oxy)-2,3-dihydro-1H-inden-1-d-1-ol
CID 172637670

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]pyridine-3-carbonitrile?
The IUPAC name of 5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]pyridine-3-carbonitrile (CID 146523514) is 5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]pyridine-3-carbonitrile is N#Cc1cncc(Oc2ccc3c(c2C(F)F)C(O)C(F)(F)C3(F)F)c1.
What is the InChIKey of 5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]pyridine-3-carbonitrile?
The InChIKey is XBHRQADJPXZNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F6N2O2/c17-14(18)12-10(26-8-3-7(4-23)5-24-6-8)2-1-9-11(12)13(25)16(21,22)15(9,19)20/h1-3,5-6,13-14,25H.
What are the key properties of 5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]pyridine-3-carbonitrile?
5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]pyridine-3-carbonitrile has a molecular weight of 374.24 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]pyridine-3-carbonitrile is sourced from PubChem (CID 146523514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).