1-[4-bromo-3-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-indene

C16H12BrF3O — CID 135331004

IUPAC1-[4-bromo-3-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-indene
SMILESFC(F)(F)c1cc(OC2CCc3ccccc32)ccc1Br
InChIInChI=1S/C16H12BrF3O/c17-14-7-6-11(9-13(14)16(18,19)20)21-15-8-5-10-3-1-2-4-12(10)15/h1-4,6-7,9,15H,5,8H2
InChIKeyJASCGWNENUZVBZ-UHFFFAOYSA-N
MW357.17 g/mol
LogP5.53
Rot. Bonds2

About 1-[4-bromo-3-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-indene

1-[4-bromo-3-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-indene (PubChem CID 135331004) has the molecular formula C16H12BrF3O and a molecular weight of 357.17 g/mol. Its IUPAC name is 1-[4-bromo-3-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name1-[4-bromo-3-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-indene
PubChem CID135331004
Molecular FormulaC16H12BrF3O
Molecular Weight357.17 g/mol
Exact Mass356.00
IUPAC Name1-[4-bromo-3-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-indene
SMILESFC(F)(F)c1cc(OC2CCc3ccccc32)ccc1Br
InChIInChI=1S/C16H12BrF3O/c17-14-7-6-11(9-13(14)16(18,19)20)21-15-8-5-10-3-1-2-4-12(10)15/h1-4,6-7,9,15H,5,8H2
InChIKeyJASCGWNENUZVBZ-UHFFFAOYSA-N
XLogP5.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.17
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-indene?
The IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-indene (CID 135331004) is 1-[4-bromo-3-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-indene.
What is the SMILES notation for 1-[4-bromo-3-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-indene?
The canonical SMILES for 1-[4-bromo-3-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-indene is FC(F)(F)c1cc(OC2CCc3ccccc32)ccc1Br.
What is the InChIKey of 1-[4-bromo-3-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-indene?
The InChIKey is JASCGWNENUZVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3O/c17-14-7-6-11(9-13(14)16(18,19)20)21-15-8-5-10-3-1-2-4-12(10)15/h1-4,6-7,9,15H,5,8H2.
What are the key properties of 1-[4-bromo-3-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-indene?
1-[4-bromo-3-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-indene has a molecular weight of 357.17 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-indene is sourced from PubChem (CID 135331004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).