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

C17H12F6N2O — CID 175400018

IUPAC4-[(4S)-5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-3-fluorobenzonitrile
SMILESCC1Cc2c(c(C(F)(F)F)cn2-c2ccc(C#N)cc2F)[C@H](O)C1(F)F
InChIInChI=1S/C17H12F6N2O/c1-8-4-13-14(15(26)16(8,19)20)10(17(21,22)23)7-25(13)12-3-2-9(6-24)5-11(12)18/h2-3,5,7-8,15,26H,4H2,1H3/t8?,15-/m0/s1
InChIKeyMEWHVPFVXWCAJB-UOTNVTSPSA-N
MW374.28 g/mol
LogP4.37
Rot. Bonds1

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

4-[(4S)-5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-3-fluorobenzonitrile (PubChem CID 175400018) has the molecular formula C17H12F6N2O and a molecular weight of 374.28 g/mol. Its IUPAC name is 4-[(4S)-5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(4S)-5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-3-fluorobenzonitrile
PubChem CID175400018
Molecular FormulaC17H12F6N2O
Molecular Weight374.28 g/mol
Exact Mass374.09
IUPAC Name4-[(4S)-5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-3-fluorobenzonitrile
SMILESCC1Cc2c(c(C(F)(F)F)cn2-c2ccc(C#N)cc2F)[C@H](O)C1(F)F
InChIInChI=1S/C17H12F6N2O/c1-8-4-13-14(15(26)16(8,19)20)10(17(21,22)23)7-25(13)12-3-2-9(6-24)5-11(12)18/h2-3,5,7-8,15,26H,4H2,1H3/t8?,15-/m0/s1
InChIKeyMEWHVPFVXWCAJB-UOTNVTSPSA-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

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Related Compounds

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
(R)-4-(1,2-dihydroxyethyl)-6-(1-(4-(trifluoromethyl)benzyl)-1H-indol-5-yl)picolinonitrile
CID 118414124
1-(1-Hydroxy-3-methyl-butyl)-2,3-diphenyl-indolizine-7-carbonitrile
CID 16102542
US20250042853, Example 35
CID 168252452
US20250042853, Example 44
CID 168252455
US20250042853, Example 29
CID 168252471
US20250042853, Example 39
CID 168252476
US20250042853, Example 43
CID 168252492
US20250042853, Example 42
CID 168252493
US20250042853, Example 41
CID 168252498
US20250042853, Example 65
CID 168252499

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(4S)-5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-3-fluorobenzonitrile (CID 175400018) is 4-[(4S)-5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(4S)-5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(4S)-5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-3-fluorobenzonitrile is CC1Cc2c(c(C(F)(F)F)cn2-c2ccc(C#N)cc2F)[C@H](O)C1(F)F.
What is the InChIKey of 4-[(4S)-5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-3-fluorobenzonitrile?
The InChIKey is MEWHVPFVXWCAJB-UOTNVTSPSA-N. The full InChI is InChI=1S/C17H12F6N2O/c1-8-4-13-14(15(26)16(8,19)20)10(17(21,22)23)7-25(13)12-3-2-9(6-24)5-11(12)18/h2-3,5,7-8,15,26H,4H2,1H3/t8?,15-/m0/s1.
What are the key properties of 4-[(4S)-5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-3-fluorobenzonitrile?
4-[(4S)-5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-3-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 4-[(4S)-5,5-difluoro-4-hydroxy-6-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 175400018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).