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

C17H10F8N2O — CID 162383365

IUPAC4-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(-n2cc(C(F)(F)F)c3c2CCC(F)(F)C3O)cc1C(F)(F)F
InChIInChI=1S/C17H10F8N2O/c18-15(19)4-3-12-13(14(15)28)11(17(23,24)25)7-27(12)9-2-1-8(6-26)10(5-9)16(20,21)22/h1-2,5,7,14,28H,3-4H2
InChIKeyIHNNOOJEUMYDKR-UHFFFAOYSA-N
MW410.26 g/mol
LogP5.00
Rot. Bonds1

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

4-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 162383365) has the molecular formula C17H10F8N2O and a molecular weight of 410.26 g/mol. Its IUPAC name is 4-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID162383365
Molecular FormulaC17H10F8N2O
Molecular Weight410.26 g/mol
Exact Mass410.07
IUPAC Name4-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(-n2cc(C(F)(F)F)c3c2CCC(F)(F)C3O)cc1C(F)(F)F
InChIInChI=1S/C17H10F8N2O/c18-15(19)4-3-12-13(14(15)28)11(17(23,24)25)7-27(12)9-2-1-8(6-26)10(5-9)16(20,21)22/h1-2,5,7,14,28H,3-4H2
InChIKeyIHNNOOJEUMYDKR-UHFFFAOYSA-N
XLogP5.00
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.26
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-[(4S)-4,5,5-trifluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]benzonitrile
CID 162383413
3-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile
CID 175915661
5,5-difluoro-1-pyridin-4-yl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol
CID 162383431
5,5-difluoro-1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol
CID 162383487
5,5-difluoro-1-(2-methoxy-4-pyridinyl)-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol
CID 162383375
5,5-difluoro-1-(3-methylsulfonylphenyl)-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol
CID 162383346
3-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]-5-fluorobenzonitrile
CID 166892010
1-[3-(difluoromethyl)-4-fluorophenyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[b]pyrrol-4-ol
CID 175532944
4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 80702838
3-(5,5-difluoro-4-hydroxy-3-methylsulfonyl-6,7-dihydro-4H-indol-1-yl)-5-fluorobenzonitrile
CID 162383496
1-(benzenesulfonyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol
CID 162383421
4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)benzonitrile
CID 118732596

Frequently Asked Questions

What is the IUPAC name of 4-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-(trifluoromethyl)benzonitrile (CID 162383365) is 4-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(-n2cc(C(F)(F)F)c3c2CCC(F)(F)C3O)cc1C(F)(F)F.
What is the InChIKey of 4-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is IHNNOOJEUMYDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F8N2O/c18-15(19)4-3-12-13(14(15)28)11(17(23,24)25)7-27(12)9-2-1-8(6-26)10(5-9)16(20,21)22/h1-2,5,7,14,28H,3-4H2.
What are the key properties of 4-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 410.26 g/mol, XLogP of 5.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 162383365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).