3-[3-[(3-bromophenyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol

C25H20BrF6NO2 — CID 123784785

IUPAC3-[3-[(3-bromophenyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESOC(CN1CC(Cc2cccc(Br)c2)(c2cccc(OC(F)(F)F)c2)c2ccccc21)C(F)(F)F
InChIInChI=1S/C25H20BrF6NO2/c26-18-7-3-5-16(11-18)13-23(17-6-4-8-19(12-17)35-25(30,31)32)15-33(14-22(34)24(27,28)29)21-10-2-1-9-20(21)23/h1-12,22,34H,13-15H2
InChIKeyHHZMLPGJLZQHHG-UHFFFAOYSA-N
MW560.33 g/mol
LogP6.62
Rot. Bonds6

About 3-[3-[(3-bromophenyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol

3-[3-[(3-bromophenyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 123784785) has the molecular formula C25H20BrF6NO2 and a molecular weight of 560.33 g/mol. Its IUPAC name is 3-[3-[(3-bromophenyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[3-[(3-bromophenyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID123784785
Molecular FormulaC25H20BrF6NO2
Molecular Weight560.33 g/mol
Exact Mass559.06
IUPAC Name3-[3-[(3-bromophenyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESOC(CN1CC(Cc2cccc(Br)c2)(c2cccc(OC(F)(F)F)c2)c2ccccc21)C(F)(F)F
InChIInChI=1S/C25H20BrF6NO2/c26-18-7-3-5-16(11-18)13-23(17-6-4-8-19(12-17)35-25(30,31)32)15-33(14-22(34)24(27,28)29)21-10-2-1-9-20(21)23/h1-12,22,34H,13-15H2
InChIKeyHHZMLPGJLZQHHG-UHFFFAOYSA-N
XLogP6.62
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.33
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-[3-[[3-(3,3-difluoropyrrolidin-1-yl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol
CID 118014524
carbon dioxide;(2R)-1,1,1-trifluoro-3-[3-[4-methyl-3-(2-methylphenyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol
CID 158023663
1,1,1-trifluoro-3-[3-[3-(2-methanidylmorpholin-4-yl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol
CID 123177910
(2R)-1,1,1-trifluoro-3-[3-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol
CID 127049872
(2R)-3-[3-[(3-bromophenyl)methyl]-3-(3-methylphenyl)-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol;(2R)-3-[3-[[3-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-(3-methylphenyl)-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol
CID 161115983
(2R)-1,1,1-trifluoro-3-[7-fluoro-3-[3-(trifluoromethoxy)phenyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-2H-indol-1-yl]propan-2-ol
CID 118014020
methyl 3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]benzoate
CID 123716958
ethane;methyl 3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]benzoate
CID 144828262
3-methyl-1-[3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]phenyl]azetidin-3-ol
CID 123710314
(2R)-3-[2-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol
CID 154488408
(2R)-3-[(2R)-2-[3-(difluoromethoxy)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol
CID 71532271
trifluoromethoxybenzene;(2S)-1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
CID 143581538

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-bromophenyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[3-[(3-bromophenyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol (CID 123784785) is 3-[3-[(3-bromophenyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[3-[(3-bromophenyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[3-[(3-bromophenyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol is OC(CN1CC(Cc2cccc(Br)c2)(c2cccc(OC(F)(F)F)c2)c2ccccc21)C(F)(F)F.
What is the InChIKey of 3-[3-[(3-bromophenyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is HHZMLPGJLZQHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrF6NO2/c26-18-7-3-5-16(11-18)13-23(17-6-4-8-19(12-17)35-25(30,31)32)15-33(14-22(34)24(27,28)29)21-10-2-1-9-20(21)23/h1-12,22,34H,13-15H2.
What are the key properties of 3-[3-[(3-bromophenyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol?
3-[3-[(3-bromophenyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 560.33 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-bromophenyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 123784785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).