[6-bromo-7-tert-butyl-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate

C15H14BrF3O4 — CID 70001986

IUPAC[6-bromo-7-tert-butyl-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate
SMILESCC(C)(C)c1cc2c(cc1Br)C=C(OC(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C15H14BrF3O4/c1-14(2,3)8-6-10-7(4-9(8)16)5-11(23-13(20)21)12(22-10)15(17,18)19/h4-6,12H,1-3H3,(H,20,21)
InChIKeyIZQNINXEDJPAER-UHFFFAOYSA-N
MW395.17 g/mol
LogP5.11
Rot. Bonds1

About [6-bromo-7-tert-butyl-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate

[6-bromo-7-tert-butyl-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate (PubChem CID 70001986) has the molecular formula C15H14BrF3O4 and a molecular weight of 395.17 g/mol. Its IUPAC name is [6-bromo-7-tert-butyl-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-bromo-7-tert-butyl-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate
PubChem CID70001986
Molecular FormulaC15H14BrF3O4
Molecular Weight395.17 g/mol
Exact Mass394.00
IUPAC Name[6-bromo-7-tert-butyl-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate
SMILESCC(C)(C)c1cc2c(cc1Br)C=C(OC(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C15H14BrF3O4/c1-14(2,3)8-6-10-7(4-9(8)16)5-11(23-13(20)21)12(22-10)15(17,18)19/h4-6,12H,1-3H3,(H,20,21)
InChIKeyIZQNINXEDJPAER-UHFFFAOYSA-N
XLogP5.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.17
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-bromo-7-tert-butyl-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate?
The IUPAC name of [6-bromo-7-tert-butyl-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate (CID 70001986) is [6-bromo-7-tert-butyl-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate.
What is the SMILES notation for [6-bromo-7-tert-butyl-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate?
The canonical SMILES for [6-bromo-7-tert-butyl-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate is CC(C)(C)c1cc2c(cc1Br)C=C(OC(=O)O)C(C(F)(F)F)O2.
What is the InChIKey of [6-bromo-7-tert-butyl-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate?
The InChIKey is IZQNINXEDJPAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF3O4/c1-14(2,3)8-6-10-7(4-9(8)16)5-11(23-13(20)21)12(22-10)15(17,18)19/h4-6,12H,1-3H3,(H,20,21).
What are the key properties of [6-bromo-7-tert-butyl-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate?
[6-bromo-7-tert-butyl-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate has a molecular weight of 395.17 g/mol, XLogP of 5.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-7-tert-butyl-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate is sourced from PubChem (CID 70001986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).