7-bromo-2-butan-2-yl-6-fluoro-1,2,3,4-tetrahydroquinoxaline

C12H16BrFN2 — CID 116739867

IUPAC7-bromo-2-butan-2-yl-6-fluoro-1,2,3,4-tetrahydroquinoxaline
SMILESCCC(C)C1CNc2cc(F)c(Br)cc2N1
InChIInChI=1S/C12H16BrFN2/c1-3-7(2)12-6-15-10-5-9(14)8(13)4-11(10)16-12/h4-5,7,12,15-16H,3,6H2,1-2H3
InChIKeyGMJDVVRWJWEGIV-UHFFFAOYSA-N
MW287.18 g/mol
LogP3.84
Rot. Bonds2

About 7-bromo-2-butan-2-yl-6-fluoro-1,2,3,4-tetrahydroquinoxaline

7-bromo-2-butan-2-yl-6-fluoro-1,2,3,4-tetrahydroquinoxaline (PubChem CID 116739867) has the molecular formula C12H16BrFN2 and a molecular weight of 287.18 g/mol. Its IUPAC name is 7-bromo-2-butan-2-yl-6-fluoro-1,2,3,4-tetrahydroquinoxaline.

Molecular Properties

Compound Name7-bromo-2-butan-2-yl-6-fluoro-1,2,3,4-tetrahydroquinoxaline
PubChem CID116739867
Molecular FormulaC12H16BrFN2
Molecular Weight287.18 g/mol
Exact Mass286.05
IUPAC Name7-bromo-2-butan-2-yl-6-fluoro-1,2,3,4-tetrahydroquinoxaline
SMILESCCC(C)C1CNc2cc(F)c(Br)cc2N1
InChIInChI=1S/C12H16BrFN2/c1-3-7(2)12-6-15-10-5-9(14)8(13)4-11(10)16-12/h4-5,7,12,15-16H,3,6H2,1-2H3
InChIKeyGMJDVVRWJWEGIV-UHFFFAOYSA-N
XLogP3.84
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.18
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-butan-2-yl-6-fluoro-1,2,3,4-tetrahydroquinoxaline?
The IUPAC name of 7-bromo-2-butan-2-yl-6-fluoro-1,2,3,4-tetrahydroquinoxaline (CID 116739867) is 7-bromo-2-butan-2-yl-6-fluoro-1,2,3,4-tetrahydroquinoxaline.
What is the SMILES notation for 7-bromo-2-butan-2-yl-6-fluoro-1,2,3,4-tetrahydroquinoxaline?
The canonical SMILES for 7-bromo-2-butan-2-yl-6-fluoro-1,2,3,4-tetrahydroquinoxaline is CCC(C)C1CNc2cc(F)c(Br)cc2N1.
What is the InChIKey of 7-bromo-2-butan-2-yl-6-fluoro-1,2,3,4-tetrahydroquinoxaline?
The InChIKey is GMJDVVRWJWEGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2/c1-3-7(2)12-6-15-10-5-9(14)8(13)4-11(10)16-12/h4-5,7,12,15-16H,3,6H2,1-2H3.
What are the key properties of 7-bromo-2-butan-2-yl-6-fluoro-1,2,3,4-tetrahydroquinoxaline?
7-bromo-2-butan-2-yl-6-fluoro-1,2,3,4-tetrahydroquinoxaline has a molecular weight of 287.18 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-butan-2-yl-6-fluoro-1,2,3,4-tetrahydroquinoxaline is sourced from PubChem (CID 116739867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).