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

C16H11F5N2O — CID 162383395

IUPAC4-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2cc(C(F)(F)F)c3c2CCC(F)(F)C3O)cc1
InChIInChI=1S/C16H11F5N2O/c17-15(18)6-5-12-13(14(15)24)11(16(19,20)21)8-23(12)10-3-1-9(7-22)2-4-10/h1-4,8,14,24H,5-6H2
InChIKeyCXVCOQAOWMBPBR-UHFFFAOYSA-N
MW342.27 g/mol
LogP3.98
Rot. Bonds1

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

4-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]benzonitrile (PubChem CID 162383395) has the molecular formula C16H11F5N2O and a molecular weight of 342.27 g/mol. Its IUPAC name is 4-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]benzonitrile
PubChem CID162383395
Molecular FormulaC16H11F5N2O
Molecular Weight342.27 g/mol
Exact Mass342.08
IUPAC Name4-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2cc(C(F)(F)F)c3c2CCC(F)(F)C3O)cc1
InChIInChI=1S/C16H11F5N2O/c17-15(18)6-5-12-13(14(15)24)11(16(19,20)21)8-23(12)10-3-1-9(7-22)2-4-10/h1-4,8,14,24H,5-6H2
InChIKeyCXVCOQAOWMBPBR-UHFFFAOYSA-N
XLogP3.98
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]benzonitrile?
The IUPAC name of 4-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]benzonitrile (CID 162383395) is 4-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]benzonitrile?
The canonical SMILES for 4-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]benzonitrile is N#Cc1ccc(-n2cc(C(F)(F)F)c3c2CCC(F)(F)C3O)cc1.
What is the InChIKey of 4-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]benzonitrile?
The InChIKey is CXVCOQAOWMBPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5N2O/c17-15(18)6-5-12-13(14(15)24)11(16(19,20)21)8-23(12)10-3-1-9(7-22)2-4-10/h1-4,8,14,24H,5-6H2.
What are the key properties of 4-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]benzonitrile?
4-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]benzonitrile has a molecular weight of 342.27 g/mol, XLogP of 3.98, 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]benzonitrile is sourced from PubChem (CID 162383395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).