2,8-bis(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]quinolin-4-amine

C14H6F9N5 — CID 155569420

IUPAC2,8-bis(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]quinolin-4-amine
SMILESFC(F)(F)c1cc(Nc2n[nH]c(C(F)(F)F)n2)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C14H6F9N5/c15-12(16,17)6-3-1-2-5-7(4-8(13(18,19)20)25-9(5)6)24-11-26-10(27-28-11)14(21,22)23/h1-4H,(H2,24,25,26,27,28)
InChIKeyDIHIRNLDWYVVGI-UHFFFAOYSA-N
MW415.22 g/mol
LogP5.15
Rot. Bonds2

About 2,8-bis(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]quinolin-4-amine

2,8-bis(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]quinolin-4-amine (PubChem CID 155569420) has the molecular formula C14H6F9N5 and a molecular weight of 415.22 g/mol. Its IUPAC name is 2,8-bis(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]quinolin-4-amine.

Molecular Properties

Compound Name2,8-bis(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]quinolin-4-amine
PubChem CID155569420
Molecular FormulaC14H6F9N5
Molecular Weight415.22 g/mol
Exact Mass415.05
IUPAC Name2,8-bis(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]quinolin-4-amine
SMILESFC(F)(F)c1cc(Nc2n[nH]c(C(F)(F)F)n2)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C14H6F9N5/c15-12(16,17)6-3-1-2-5-7(4-8(13(18,19)20)25-9(5)6)24-11-26-10(27-28-11)14(21,22)23/h1-4H,(H2,24,25,26,27,28)
InChIKeyDIHIRNLDWYVVGI-UHFFFAOYSA-N
XLogP5.15
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.22
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,8-bis(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]quinolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,8-bis(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]quinolin-4-amine?
The IUPAC name of 2,8-bis(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]quinolin-4-amine (CID 155569420) is 2,8-bis(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]quinolin-4-amine.
What is the SMILES notation for 2,8-bis(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]quinolin-4-amine?
The canonical SMILES for 2,8-bis(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]quinolin-4-amine is FC(F)(F)c1cc(Nc2n[nH]c(C(F)(F)F)n2)c2cccc(C(F)(F)F)c2n1.
What is the InChIKey of 2,8-bis(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]quinolin-4-amine?
The InChIKey is DIHIRNLDWYVVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F9N5/c15-12(16,17)6-3-1-2-5-7(4-8(13(18,19)20)25-9(5)6)24-11-26-10(27-28-11)14(21,22)23/h1-4H,(H2,24,25,26,27,28).
What are the key properties of 2,8-bis(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]quinolin-4-amine?
2,8-bis(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]quinolin-4-amine has a molecular weight of 415.22 g/mol, XLogP of 5.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]quinolin-4-amine is sourced from PubChem (CID 155569420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).