4-[5,5-difluoro-4-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-4,7-dihydroindol-1-yl]-3-fluorobenzonitrile

C18H14F6N2O — CID 175400014

IUPAC4-[5,5-difluoro-4-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-4,7-dihydroindol-1-yl]-3-fluorobenzonitrile
SMILESCC1(C)Cc2c(c(C(F)(F)F)cn2-c2ccc(C#N)cc2F)C(O)C1(F)F
InChIInChI=1S/C18H14F6N2O/c1-16(2)6-13-14(15(27)17(16,20)21)10(18(22,23)24)8-26(13)12-4-3-9(7-25)5-11(12)19/h3-5,8,15,27H,6H2,1-2H3
InChIKeyBLBMAIQEUXUDMV-UHFFFAOYSA-N
MW388.31 g/mol
LogP4.76
Rot. Bonds1

About 4-[5,5-difluoro-4-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-4,7-dihydroindol-1-yl]-3-fluorobenzonitrile

4-[5,5-difluoro-4-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-4,7-dihydroindol-1-yl]-3-fluorobenzonitrile (PubChem CID 175400014) has the molecular formula C18H14F6N2O and a molecular weight of 388.31 g/mol. Its IUPAC name is 4-[5,5-difluoro-4-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-4,7-dihydroindol-1-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5,5-difluoro-4-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-4,7-dihydroindol-1-yl]-3-fluorobenzonitrile
PubChem CID175400014
Molecular FormulaC18H14F6N2O
Molecular Weight388.31 g/mol
Exact Mass388.10
IUPAC Name4-[5,5-difluoro-4-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-4,7-dihydroindol-1-yl]-3-fluorobenzonitrile
SMILESCC1(C)Cc2c(c(C(F)(F)F)cn2-c2ccc(C#N)cc2F)C(O)C1(F)F
InChIInChI=1S/C18H14F6N2O/c1-16(2)6-13-14(15(27)17(16,20)21)10(18(22,23)24)8-26(13)12-4-3-9(7-25)5-11(12)19/h3-5,8,15,27H,6H2,1-2H3
InChIKeyBLBMAIQEUXUDMV-UHFFFAOYSA-N
XLogP4.76
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[5,5-difluoro-4-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-4,7-dihydroindol-1-yl]-3-fluorobenzonitrile with MolForge

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Related Compounds

5,6-Difluoro-1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-4-ol
CID 162383497
1-(1-Hydroxy-2,2-dimethyl-propyl)-2,3-diphenyl-indolizine-7-carbonitrile
CID 16102543
US20250042853, Example 35
CID 168252452
US20250042853, Example 29
CID 168252471
US20250042853, Example 42
CID 168252493
US20250042853, Example 41
CID 168252498
US20250042853, Example 65
CID 168252499
US20250042853, Example 107
CID 168252503
US20250042853, Example 46
CID 168252509
US20250042853, Example 49
CID 168252522
US20250042853, Example 72
CID 168252524
US20250042853, Example 31
CID 175680560

Frequently Asked Questions

What is the IUPAC name of 4-[5,5-difluoro-4-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-4,7-dihydroindol-1-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[5,5-difluoro-4-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-4,7-dihydroindol-1-yl]-3-fluorobenzonitrile (CID 175400014) is 4-[5,5-difluoro-4-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-4,7-dihydroindol-1-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[5,5-difluoro-4-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-4,7-dihydroindol-1-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[5,5-difluoro-4-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-4,7-dihydroindol-1-yl]-3-fluorobenzonitrile is CC1(C)Cc2c(c(C(F)(F)F)cn2-c2ccc(C#N)cc2F)C(O)C1(F)F.
What is the InChIKey of 4-[5,5-difluoro-4-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-4,7-dihydroindol-1-yl]-3-fluorobenzonitrile?
The InChIKey is BLBMAIQEUXUDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6N2O/c1-16(2)6-13-14(15(27)17(16,20)21)10(18(22,23)24)8-26(13)12-4-3-9(7-25)5-11(12)19/h3-5,8,15,27H,6H2,1-2H3.
What are the key properties of 4-[5,5-difluoro-4-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-4,7-dihydroindol-1-yl]-3-fluorobenzonitrile?
4-[5,5-difluoro-4-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-4,7-dihydroindol-1-yl]-3-fluorobenzonitrile has a molecular weight of 388.31 g/mol, XLogP of 4.76, 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-6,6-dimethyl-3-(trifluoromethyl)-4,7-dihydroindol-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 175400014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).