(4S)-1-[3-(difluoromethyl)-4-fluorophenyl]-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol

C16H11F8NO — CID 162383335

IUPAC(4S)-1-[3-(difluoromethyl)-4-fluorophenyl]-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol
SMILESO[C@H]1c2c(C(F)(F)F)cn(-c3ccc(F)c(C(F)F)c3)c2CCC1(F)F
InChIInChI=1S/C16H11F8NO/c17-10-2-1-7(5-8(10)14(18)19)25-6-9(16(22,23)24)12-11(25)3-4-15(20,21)13(12)26/h1-2,5-6,13-14,26H,3-4H2/t13-/m0/s1
InChIKeyPUJOXDUJMBSJHZ-ZDUSSCGKSA-N
MW385.25 g/mol
LogP5.19
Rot. Bonds2

About (4S)-1-[3-(difluoromethyl)-4-fluorophenyl]-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol

(4S)-1-[3-(difluoromethyl)-4-fluorophenyl]-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol (PubChem CID 162383335) has the molecular formula C16H11F8NO and a molecular weight of 385.25 g/mol. Its IUPAC name is (4S)-1-[3-(difluoromethyl)-4-fluorophenyl]-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol.

Molecular Properties

Compound Name(4S)-1-[3-(difluoromethyl)-4-fluorophenyl]-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol
PubChem CID162383335
Molecular FormulaC16H11F8NO
Molecular Weight385.25 g/mol
Exact Mass385.07
IUPAC Name(4S)-1-[3-(difluoromethyl)-4-fluorophenyl]-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol
SMILESO[C@H]1c2c(C(F)(F)F)cn(-c3ccc(F)c(C(F)F)c3)c2CCC1(F)F
InChIInChI=1S/C16H11F8NO/c17-10-2-1-7(5-8(10)14(18)19)25-6-9(16(22,23)24)12-11(25)3-4-15(20,21)13(12)26/h1-2,5-6,13-14,26H,3-4H2/t13-/m0/s1
InChIKeyPUJOXDUJMBSJHZ-ZDUSSCGKSA-N
XLogP5.19
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.25
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[3-(difluoromethyl)-4-fluorophenyl]-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol?
The IUPAC name of (4S)-1-[3-(difluoromethyl)-4-fluorophenyl]-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol (CID 162383335) is (4S)-1-[3-(difluoromethyl)-4-fluorophenyl]-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol.
What is the SMILES notation for (4S)-1-[3-(difluoromethyl)-4-fluorophenyl]-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol?
The canonical SMILES for (4S)-1-[3-(difluoromethyl)-4-fluorophenyl]-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol is O[C@H]1c2c(C(F)(F)F)cn(-c3ccc(F)c(C(F)F)c3)c2CCC1(F)F.
What is the InChIKey of (4S)-1-[3-(difluoromethyl)-4-fluorophenyl]-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol?
The InChIKey is PUJOXDUJMBSJHZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H11F8NO/c17-10-2-1-7(5-8(10)14(18)19)25-6-9(16(22,23)24)12-11(25)3-4-15(20,21)13(12)26/h1-2,5-6,13-14,26H,3-4H2/t13-/m0/s1.
What are the key properties of (4S)-1-[3-(difluoromethyl)-4-fluorophenyl]-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol?
(4S)-1-[3-(difluoromethyl)-4-fluorophenyl]-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol has a molecular weight of 385.25 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[3-(difluoromethyl)-4-fluorophenyl]-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol is sourced from PubChem (CID 162383335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).