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

C17H12F6N2O — CID 166892047

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

5-[(4S)-5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile (PubChem CID 166892047) has the molecular formula C17H12F6N2O and a molecular weight of 374.28 g/mol. Its IUPAC name is 5-[(4S)-5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 5-[(4S)-5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile
• PubChem CID: 166892047
• Molecular Formula: C17H12F6N2O
• Molecular Weight: 374.28 g/mol
• Exact Mass: 374.09
• IUPAC Name: 5-[(4S)-5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile
• SMILES: CC1Cc2c(c(C(F)(F)F)cn2-c2ccc(F)c(C#N)c2)[C@H](O)C1(F)F
• InChI: 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/t8?,15-/m0/s1
• InChIKey: SBLCMKHGFQJGDQ-UOTNVTSPSA-N
• XLogP: 4.37
• TPSA: 48.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.28
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile?

The IUPAC name of 5-[(4S)-5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile (CID 166892047) is 5-[(4S)-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-[(4S)-5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile?

The canonical SMILES for 5-[(4S)-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@H](O)C1(F)F.

What is the InChIKey of 5-[(4S)-5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile?

The InChIKey is SBLCMKHGFQJGDQ-UOTNVTSPSA-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/t8?,15-/m0/s1.

What are the key properties of 5-[(4S)-5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile?

5-[(4S)-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-[(4S)-5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 166892047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).