8-fluoro-N-propan-2-yl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine

C13H11F4N5 — CID 13385802

IUPAC8-fluoro-N-propan-2-yl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
SMILESCC(C)Nc1nc2ccc(F)cc2n2c(C(F)(F)F)nnc12
InChIInChI=1S/C13H11F4N5/c1-6(2)18-10-11-20-21-12(13(15,16)17)22(11)9-5-7(14)3-4-8(9)19-10/h3-6H,1-2H3,(H,18,19)
InChIKeyHUJWOLVLCIXWRX-UHFFFAOYSA-N
MW313.26 g/mol
LogP3.26
Rot. Bonds2

About 8-fluoro-N-propan-2-yl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine

8-fluoro-N-propan-2-yl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine (PubChem CID 13385802) has the molecular formula C13H11F4N5 and a molecular weight of 313.26 g/mol. Its IUPAC name is 8-fluoro-N-propan-2-yl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine.

Molecular Properties

Compound Name8-fluoro-N-propan-2-yl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
PubChem CID13385802
Molecular FormulaC13H11F4N5
Molecular Weight313.26 g/mol
Exact Mass313.10
IUPAC Name8-fluoro-N-propan-2-yl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
SMILESCC(C)Nc1nc2ccc(F)cc2n2c(C(F)(F)F)nnc12
InChIInChI=1S/C13H11F4N5/c1-6(2)18-10-11-20-21-12(13(15,16)17)22(11)9-5-7(14)3-4-8(9)19-10/h3-6H,1-2H3,(H,18,19)
InChIKeyHUJWOLVLCIXWRX-UHFFFAOYSA-N
XLogP3.26
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-propan-2-yl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine?
The IUPAC name of 8-fluoro-N-propan-2-yl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine (CID 13385802) is 8-fluoro-N-propan-2-yl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine.
What is the SMILES notation for 8-fluoro-N-propan-2-yl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine?
The canonical SMILES for 8-fluoro-N-propan-2-yl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine is CC(C)Nc1nc2ccc(F)cc2n2c(C(F)(F)F)nnc12.
What is the InChIKey of 8-fluoro-N-propan-2-yl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine?
The InChIKey is HUJWOLVLCIXWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4N5/c1-6(2)18-10-11-20-21-12(13(15,16)17)22(11)9-5-7(14)3-4-8(9)19-10/h3-6H,1-2H3,(H,18,19).
What are the key properties of 8-fluoro-N-propan-2-yl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine?
8-fluoro-N-propan-2-yl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine has a molecular weight of 313.26 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-propan-2-yl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine is sourced from PubChem (CID 13385802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).