1-(4-fluorophenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine

C15H16F4N4 — CID 71929252

IUPAC1-(4-fluorophenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
SMILESFc1ccc(CNCc2nnc3n2CC(C(F)(F)F)CC3)cc1
InChIInChI=1S/C15H16F4N4/c16-12-4-1-10(2-5-12)7-20-8-14-22-21-13-6-3-11(9-23(13)14)15(17,18)19/h1-2,4-5,11,20H,3,6-9H2
InChIKeyIMRKCJWJSLGDFR-UHFFFAOYSA-N
MW328.31 g/mol
LogP2.83
Rot. Bonds4

About 1-(4-fluorophenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine

1-(4-fluorophenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine (PubChem CID 71929252) has the molecular formula C15H16F4N4 and a molecular weight of 328.31 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
PubChem CID71929252
Molecular FormulaC15H16F4N4
Molecular Weight328.31 g/mol
Exact Mass328.13
IUPAC Name1-(4-fluorophenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
SMILESFc1ccc(CNCc2nnc3n2CC(C(F)(F)F)CC3)cc1
InChIInChI=1S/C15H16F4N4/c16-12-4-1-10(2-5-12)7-20-8-14-22-21-13-6-3-11(9-23(13)14)15(17,18)19/h1-2,4-5,11,20H,3,6-9H2
InChIKeyIMRKCJWJSLGDFR-UHFFFAOYSA-N
XLogP2.83
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine?
The IUPAC name of 1-(4-fluorophenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine (CID 71929252) is 1-(4-fluorophenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine?
The canonical SMILES for 1-(4-fluorophenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine is Fc1ccc(CNCc2nnc3n2CC(C(F)(F)F)CC3)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine?
The InChIKey is IMRKCJWJSLGDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F4N4/c16-12-4-1-10(2-5-12)7-20-8-14-22-21-13-6-3-11(9-23(13)14)15(17,18)19/h1-2,4-5,11,20H,3,6-9H2.
What are the key properties of 1-(4-fluorophenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine?
1-(4-fluorophenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine has a molecular weight of 328.31 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine is sourced from PubChem (CID 71929252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).