1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromo-2,3-dihydro-1H-indene

C18H13BrF6O — CID 155181341

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromo-2,3-dihydro-1H-indene
SMILESFC(F)(F)c1cc(COC2CCc3cc(Br)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C18H13BrF6O/c19-14-2-3-15-11(7-14)1-4-16(15)26-9-10-5-12(17(20,21)22)8-13(6-10)18(23,24)25/h2-3,5-8,16H,1,4,9H2
InChIKeyOJFIFDLYWYEOHP-UHFFFAOYSA-N
MW439.19 g/mol
LogP6.69
Rot. Bonds3

About 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromo-2,3-dihydro-1H-indene

1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromo-2,3-dihydro-1H-indene (PubChem CID 155181341) has the molecular formula C18H13BrF6O and a molecular weight of 439.19 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromo-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromo-2,3-dihydro-1H-indene
PubChem CID155181341
Molecular FormulaC18H13BrF6O
Molecular Weight439.19 g/mol
Exact Mass438.01
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromo-2,3-dihydro-1H-indene
SMILESFC(F)(F)c1cc(COC2CCc3cc(Br)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C18H13BrF6O/c19-14-2-3-15-11(7-14)1-4-16(15)26-9-10-5-12(17(20,21)22)8-13(6-10)18(23,24)25/h2-3,5-8,16H,1,4,9H2
InChIKeyOJFIFDLYWYEOHP-UHFFFAOYSA-N
XLogP6.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.19
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-Bromo-2,3-dihydro-1-(1-methylethoxy)-1H-indene
CID 47002601
(1S)-5-bromo-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran
CID 29922586
(3Z)-3-[(4-bromophenyl)methylidene]-1-(trifluoromethyl)-1H-2-benzofuran
CID 135022521
9H-Fluorene, 9-[2,2,2-trifluoro-1-(trifluoromethyl)ethoxy]-
CID 630389
5-Bromo-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran
CID 11323819
5-Bromo-4-(4-fluorophenyl)-1,3-dihydro-2-benzofuran
CID 70120162
6-Bromo-4-(trifluoromethyl)indan-1-ol
CID 90013465
4-bromo-1-[(2R)-1,1-difluoro-3-phenylmethoxypropan-2-yl]-2-methylbenzene
CID 118092898
4-Bromo-1-(1,1-difluoro-3-phenylmethoxypropan-2-yl)-2-methylbenzene
CID 118092900
6-Bromo-5-fluoro-1-(2-(trifluoromethyl)phenyl)-2,3-dihydro-1H-inden-1-ol
CID 118526315
6-Bromo-1-[2-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-ol
CID 118526494
1-Bromo-4-[1-[3-(trifluoromethyl)phenyl]ethoxymethyl]benzene
CID 121456484

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromo-2,3-dihydro-1H-indene?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromo-2,3-dihydro-1H-indene (CID 155181341) is 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromo-2,3-dihydro-1H-indene.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromo-2,3-dihydro-1H-indene?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromo-2,3-dihydro-1H-indene is FC(F)(F)c1cc(COC2CCc3cc(Br)ccc32)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromo-2,3-dihydro-1H-indene?
The InChIKey is OJFIFDLYWYEOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF6O/c19-14-2-3-15-11(7-14)1-4-16(15)26-9-10-5-12(17(20,21)22)8-13(6-10)18(23,24)25/h2-3,5-8,16H,1,4,9H2.
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromo-2,3-dihydro-1H-indene?
1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromo-2,3-dihydro-1H-indene has a molecular weight of 439.19 g/mol, XLogP of 6.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromo-2,3-dihydro-1H-indene is sourced from PubChem (CID 155181341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).