(4S)-2-chloro-1-(3-chloro-4-fluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol

C15H9Cl2F6NO — CID 168842250

IUPAC(4S)-2-chloro-1-(3-chloro-4-fluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol
SMILESO[C@H]1c2c(C(F)(F)F)c(Cl)n(-c3ccc(F)c(Cl)c3)c2CCC1(F)F
InChIInChI=1S/C15H9Cl2F6NO/c16-7-5-6(1-2-8(7)18)24-9-3-4-14(19,20)12(25)10(9)11(13(24)17)15(21,22)23/h1-2,5,12,25H,3-4H2/t12-/m0/s1
InChIKeyVLXVLPQVJMBCMY-LBPRGKRZSA-N
MW404.14 g/mol
LogP5.56
Rot. Bonds1

About (4S)-2-chloro-1-(3-chloro-4-fluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol

(4S)-2-chloro-1-(3-chloro-4-fluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol (PubChem CID 168842250) has the molecular formula C15H9Cl2F6NO and a molecular weight of 404.14 g/mol. Its IUPAC name is (4S)-2-chloro-1-(3-chloro-4-fluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol.

Molecular Properties

Compound Name(4S)-2-chloro-1-(3-chloro-4-fluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol
PubChem CID168842250
Molecular FormulaC15H9Cl2F6NO
Molecular Weight404.14 g/mol
Exact Mass403.00
IUPAC Name(4S)-2-chloro-1-(3-chloro-4-fluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol
SMILESO[C@H]1c2c(C(F)(F)F)c(Cl)n(-c3ccc(F)c(Cl)c3)c2CCC1(F)F
InChIInChI=1S/C15H9Cl2F6NO/c16-7-5-6(1-2-8(7)18)24-9-3-4-14(19,20)12(25)10(9)11(13(24)17)15(21,22)23/h1-2,5,12,25H,3-4H2/t12-/m0/s1
InChIKeyVLXVLPQVJMBCMY-LBPRGKRZSA-N
XLogP5.56
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.14
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

US20250042853, Example 72
CID 168252524
(3-Chlorophenyl)-[2-chloro-6-(trifluoromethyl)pyridin-3-yl]methanol
CID 23284532
1-[6-Chloro-1-(3-fluorophenyl)-1H-indol-2-yl]ethanol
CID 58565353
[6-Chloro-1-(3-fluorophenyl)-1H-indol-2-yl]methanol
CID 58565373
{2-Chloro-6-(trifluoromethyl)pyridin-3-yl}(phenyl)methanol
CID 86638761
1-(3-chloro-5-fluorophenyl)-3-dimethoxyphosphanyl-5,5-difluoro-6,7-dihydro-4H-indol-4-ol
CID 162383328
1-[(3-chloro-5-fluorophenyl)methyl]-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol
CID 162383334
(4S)-1-[3-(difluoromethyl)-4-fluorophenyl]-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol
CID 162383335
1-(3-Chloro-5-fluorophenyl)-5,6-difluoro-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-4-ol
CID 162383338
2-chloro-5-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]benzonitrile
CID 162383352
(4S)-2-chloro-1-(3-chloro-5-fluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol
CID 162383356
(4S)-1-(3-chloro-5-fluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol
CID 162383363

Frequently Asked Questions

What is the IUPAC name of (4S)-2-chloro-1-(3-chloro-4-fluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol?
The IUPAC name of (4S)-2-chloro-1-(3-chloro-4-fluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol (CID 168842250) is (4S)-2-chloro-1-(3-chloro-4-fluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol.
What is the SMILES notation for (4S)-2-chloro-1-(3-chloro-4-fluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol?
The canonical SMILES for (4S)-2-chloro-1-(3-chloro-4-fluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol is O[C@H]1c2c(C(F)(F)F)c(Cl)n(-c3ccc(F)c(Cl)c3)c2CCC1(F)F.
What is the InChIKey of (4S)-2-chloro-1-(3-chloro-4-fluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol?
The InChIKey is VLXVLPQVJMBCMY-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H9Cl2F6NO/c16-7-5-6(1-2-8(7)18)24-9-3-4-14(19,20)12(25)10(9)11(13(24)17)15(21,22)23/h1-2,5,12,25H,3-4H2/t12-/m0/s1.
What are the key properties of (4S)-2-chloro-1-(3-chloro-4-fluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol?
(4S)-2-chloro-1-(3-chloro-4-fluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol has a molecular weight of 404.14 g/mol, XLogP of 5.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-chloro-1-(3-chloro-4-fluorophenyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol is sourced from PubChem (CID 168842250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).