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

C27H22Br2F6O2 — CID 164947446

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromo-2,3-dihydro-1H-indene;5-bromo-2,3-dihydro-1H-inden-1-ol
SMILESFC(F)(F)c1cc(COC2CCc3cc(Br)ccc32)cc(C(F)(F)F)c1.OC1CCc2cc(Br)ccc21
InChIInChI=1S/C18H13BrF6O.C9H9BrO/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;10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5-8,16H,1,4,9H2;2-3,5,9,11H,1,4H2
InChIKeyABQCKGBCAOFVLW-UHFFFAOYSA-N
MW652.27 g/mol
LogP9.12
Rot. Bonds3

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

1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromo-2,3-dihydro-1H-indene;5-bromo-2,3-dihydro-1H-inden-1-ol (PubChem CID 164947446) has the molecular formula C27H22Br2F6O2 and a molecular weight of 652.27 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromo-2,3-dihydro-1H-indene;5-bromo-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromo-2,3-dihydro-1H-indene;5-bromo-2,3-dihydro-1H-inden-1-ol
PubChem CID164947446
Molecular FormulaC27H22Br2F6O2
Molecular Weight652.27 g/mol
Exact Mass649.99
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromo-2,3-dihydro-1H-indene;5-bromo-2,3-dihydro-1H-inden-1-ol
SMILESFC(F)(F)c1cc(COC2CCc3cc(Br)ccc32)cc(C(F)(F)F)c1.OC1CCc2cc(Br)ccc21
InChIInChI=1S/C18H13BrF6O.C9H9BrO/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;10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5-8,16H,1,4,9H2;2-3,5,9,11H,1,4H2
InChIKeyABQCKGBCAOFVLW-UHFFFAOYSA-N
XLogP9.12
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.27
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromo-2,3-dihydro-1H-indene;5-bromo-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromo-2,3-dihydro-1H-indene;5-bromo-2,3-dihydro-1H-inden-1-ol (CID 164947446) is 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromo-2,3-dihydro-1H-indene;5-bromo-2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromo-2,3-dihydro-1H-indene;5-bromo-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromo-2,3-dihydro-1H-indene;5-bromo-2,3-dihydro-1H-inden-1-ol is FC(F)(F)c1cc(COC2CCc3cc(Br)ccc32)cc(C(F)(F)F)c1.OC1CCc2cc(Br)ccc21.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromo-2,3-dihydro-1H-indene;5-bromo-2,3-dihydro-1H-inden-1-ol?
The InChIKey is ABQCKGBCAOFVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF6O.C9H9BrO/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;10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5-8,16H,1,4,9H2;2-3,5,9,11H,1,4H2.
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromo-2,3-dihydro-1H-indene;5-bromo-2,3-dihydro-1H-inden-1-ol?
1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromo-2,3-dihydro-1H-indene;5-bromo-2,3-dihydro-1H-inden-1-ol has a molecular weight of 652.27 g/mol, XLogP of 9.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 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;5-bromo-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 164947446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).