2-fluoro-6-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]aniline

C13H12F4N4 — CID 81498108

IUPAC2-fluoro-6-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]aniline
SMILESNc1c(F)cccc1-c1nnc2n1CC(C(F)(F)F)CC2
InChIInChI=1S/C13H12F4N4/c14-9-3-1-2-8(11(9)18)12-20-19-10-5-4-7(6-21(10)12)13(15,16)17/h1-3,7H,4-6,18H2
InChIKeyWHPGVSPYCRBNPM-UHFFFAOYSA-N
MW300.26 g/mol
LogP2.79
Rot. Bonds1

About 2-fluoro-6-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]aniline

2-fluoro-6-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]aniline (PubChem CID 81498108) has the molecular formula C13H12F4N4 and a molecular weight of 300.26 g/mol. Its IUPAC name is 2-fluoro-6-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]aniline.

Molecular Properties

Compound Name2-fluoro-6-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]aniline
PubChem CID81498108
Molecular FormulaC13H12F4N4
Molecular Weight300.26 g/mol
Exact Mass300.10
IUPAC Name2-fluoro-6-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]aniline
SMILESNc1c(F)cccc1-c1nnc2n1CC(C(F)(F)F)CC2
InChIInChI=1S/C13H12F4N4/c14-9-3-1-2-8(11(9)18)12-20-19-10-5-4-7(6-21(10)12)13(15,16)17/h1-3,7H,4-6,18H2
InChIKeyWHPGVSPYCRBNPM-UHFFFAOYSA-N
XLogP2.79
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]aniline?
The IUPAC name of 2-fluoro-6-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]aniline (CID 81498108) is 2-fluoro-6-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]aniline.
What is the SMILES notation for 2-fluoro-6-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]aniline?
The canonical SMILES for 2-fluoro-6-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]aniline is Nc1c(F)cccc1-c1nnc2n1CC(C(F)(F)F)CC2.
What is the InChIKey of 2-fluoro-6-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]aniline?
The InChIKey is WHPGVSPYCRBNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4N4/c14-9-3-1-2-8(11(9)18)12-20-19-10-5-4-7(6-21(10)12)13(15,16)17/h1-3,7H,4-6,18H2.
What are the key properties of 2-fluoro-6-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]aniline?
2-fluoro-6-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]aniline has a molecular weight of 300.26 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]aniline is sourced from PubChem (CID 81498108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).