5-[5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile

C17H12F6N2O — CID 166892046

IUPAC5-[5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile
SMILESCC1Cc2c(c(C(F)(F)F)cn2-c2ccc(F)c(C#N)c2)C(O)C1(F)F
InChIInChI=1S/C17H12F6N2O/c1-8-4-13-14(15(26)16(8,19)20)11(17(21,22)23)7-25(13)10-2-3-12(18)9(5-10)6-24/h2-3,5,7-8,15,26H,4H2,1H3
InChIKeySBLCMKHGFQJGDQ-UHFFFAOYSA-N
MW374.28 g/mol
LogP4.37
Rot. Bonds1

About 5-[5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile

5-[5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile (PubChem CID 166892046) has the molecular formula C17H12F6N2O and a molecular weight of 374.28 g/mol. Its IUPAC name is 5-[5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile
PubChem CID166892046
Molecular FormulaC17H12F6N2O
Molecular Weight374.28 g/mol
Exact Mass374.09
IUPAC Name5-[5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile
SMILESCC1Cc2c(c(C(F)(F)F)cn2-c2ccc(F)c(C#N)c2)C(O)C1(F)F
InChIInChI=1S/C17H12F6N2O/c1-8-4-13-14(15(26)16(8,19)20)11(17(21,22)23)7-25(13)10-2-3-12(18)9(5-10)6-24/h2-3,5,7-8,15,26H,4H2,1H3
InChIKeySBLCMKHGFQJGDQ-UHFFFAOYSA-N
XLogP4.37
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile with MolForge

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Related Compounds

1-(1-Hydroxyethyl)-2,3-diphenyl-indolizine-7-carbonitrile
CID 491916
2,3-Bis(4-fluorophenyl)-1-[hydroxy(phenyl)methyl]indolizine-7-carbonitrile
CID 11293493
5,6-Difluoro-1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-4-ol
CID 162383497
1-(1-Hydroxypropyl)-2,3-diphenyl-indolizine-7-carbonitrile
CID 16102539
1-(1-Hydroxybutyl)-2,3-diphenyl-indolizine-7-carbonitrile
CID 16102540
1-(1-Hydroxypentyl)-2,3-diphenyl-indolizine-7-carbonitrile
CID 16102541
1-(1-Hydroxy-3-methyl-butyl)-2,3-diphenyl-indolizine-7-carbonitrile
CID 16102542
1-(1-Hydroxyhexyl)-2,3-diphenyl-indolizine-7-carbonitrile
CID 16102544
1-(1-Hydroxyoctyl)-2,3-diphenyl-indolizine-7-carbonitrile
CID 16102545
US20250042853, Example 29
CID 168252471
US20250042853, Example 41
CID 168252498
US20250042853, Example 107
CID 168252503

Frequently Asked Questions

What is the IUPAC name of 5-[5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile (CID 166892046) is 5-[5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile is CC1Cc2c(c(C(F)(F)F)cn2-c2ccc(F)c(C#N)c2)C(O)C1(F)F.
What is the InChIKey of 5-[5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile?
The InChIKey is SBLCMKHGFQJGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6N2O/c1-8-4-13-14(15(26)16(8,19)20)11(17(21,22)23)7-25(13)10-2-3-12(18)9(5-10)6-24/h2-3,5,7-8,15,26H,4H2,1H3.
What are the key properties of 5-[5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile?
5-[5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile has a molecular weight of 374.28 g/mol, XLogP of 4.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 166892046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).