3,10-dibromo-1-fluoro-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine

C20H9Br2F4NOS — CID 90299386

IUPAC3,10-dibromo-1-fluoro-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine
SMILESFc1cc(Br)cc2c1-c1cc3cc(Br)ccc3n1C(c1ccc(C(F)(F)F)s1)O2
InChIInChI=1S/C20H9Br2F4NOS/c21-10-1-2-13-9(5-10)6-14-18-12(23)7-11(22)8-15(18)28-19(27(13)14)16-3-4-17(29-16)20(24,25)26/h1-8,19H
InChIKeyKDQITGGEZPOOCO-UHFFFAOYSA-N
MW547.17 g/mol
LogP7.99
Rot. Bonds1

About 3,10-dibromo-1-fluoro-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine

3,10-dibromo-1-fluoro-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine (PubChem CID 90299386) has the molecular formula C20H9Br2F4NOS and a molecular weight of 547.17 g/mol. Its IUPAC name is 3,10-dibromo-1-fluoro-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine.

Molecular Properties

Compound Name3,10-dibromo-1-fluoro-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine
PubChem CID90299386
Molecular FormulaC20H9Br2F4NOS
Molecular Weight547.17 g/mol
Exact Mass544.87
IUPAC Name3,10-dibromo-1-fluoro-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine
SMILESFc1cc(Br)cc2c1-c1cc3cc(Br)ccc3n1C(c1ccc(C(F)(F)F)s1)O2
InChIInChI=1S/C20H9Br2F4NOS/c21-10-1-2-13-9(5-10)6-14-18-12(23)7-11(22)8-15(18)28-19(27(13)14)16-3-4-17(29-16)20(24,25)26/h1-8,19H
InChIKeyKDQITGGEZPOOCO-UHFFFAOYSA-N
XLogP7.99
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.17
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,10-dibromo-1-fluoro-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine?
The IUPAC name of 3,10-dibromo-1-fluoro-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine (CID 90299386) is 3,10-dibromo-1-fluoro-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine.
What is the SMILES notation for 3,10-dibromo-1-fluoro-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine?
The canonical SMILES for 3,10-dibromo-1-fluoro-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine is Fc1cc(Br)cc2c1-c1cc3cc(Br)ccc3n1C(c1ccc(C(F)(F)F)s1)O2.
What is the InChIKey of 3,10-dibromo-1-fluoro-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine?
The InChIKey is KDQITGGEZPOOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9Br2F4NOS/c21-10-1-2-13-9(5-10)6-14-18-12(23)7-11(22)8-15(18)28-19(27(13)14)16-3-4-17(29-16)20(24,25)26/h1-8,19H.
What are the key properties of 3,10-dibromo-1-fluoro-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine?
3,10-dibromo-1-fluoro-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine has a molecular weight of 547.17 g/mol, XLogP of 7.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dibromo-1-fluoro-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine is sourced from PubChem (CID 90299386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).