2-(4-fluoro-3-methoxyphenyl)-4-methylpyrrolo[1,2-a][1,3,5]triazine-8-carbaldehyde;1,1,1-trifluoro-N-methylpropan-2-amine

C19H20F4N4O2 — CID 145397765

IUPAC2-(4-fluoro-3-methoxyphenyl)-4-methylpyrrolo[1,2-a][1,3,5]triazine-8-carbaldehyde;1,1,1-trifluoro-N-methylpropan-2-amine
SMILESCNC(C)C(F)(F)F.COc1cc(-c2nc(C)n3ccc(C=O)c3n2)ccc1F
InChIInChI=1S/C15H12FN3O2.C4H8F3N/c1-9-17-14(10-3-4-12(16)13(7-10)21-2)18-15-11(8-20)5-6-19(9)15;1-3(8-2)4(5,6)7/h3-8H,1-2H3;3,8H,1-2H3
InChIKeyHWBPVXCOGRGBBZ-UHFFFAOYSA-N
MW412.39 g/mol
LogP3.82
Rot. Bonds4

About 2-(4-fluoro-3-methoxyphenyl)-4-methylpyrrolo[1,2-a][1,3,5]triazine-8-carbaldehyde;1,1,1-trifluoro-N-methylpropan-2-amine

2-(4-fluoro-3-methoxyphenyl)-4-methylpyrrolo[1,2-a][1,3,5]triazine-8-carbaldehyde;1,1,1-trifluoro-N-methylpropan-2-amine (PubChem CID 145397765) has the molecular formula C19H20F4N4O2 and a molecular weight of 412.39 g/mol. Its IUPAC name is 2-(4-fluoro-3-methoxyphenyl)-4-methylpyrrolo[1,2-a][1,3,5]triazine-8-carbaldehyde;1,1,1-trifluoro-N-methylpropan-2-amine.

Molecular Properties

Compound Name2-(4-fluoro-3-methoxyphenyl)-4-methylpyrrolo[1,2-a][1,3,5]triazine-8-carbaldehyde;1,1,1-trifluoro-N-methylpropan-2-amine
PubChem CID145397765
Molecular FormulaC19H20F4N4O2
Molecular Weight412.39 g/mol
Exact Mass412.15
IUPAC Name2-(4-fluoro-3-methoxyphenyl)-4-methylpyrrolo[1,2-a][1,3,5]triazine-8-carbaldehyde;1,1,1-trifluoro-N-methylpropan-2-amine
SMILESCNC(C)C(F)(F)F.COc1cc(-c2nc(C)n3ccc(C=O)c3n2)ccc1F
InChIInChI=1S/C15H12FN3O2.C4H8F3N/c1-9-17-14(10-3-4-12(16)13(7-10)21-2)18-15-11(8-20)5-6-19(9)15;1-3(8-2)4(5,6)7/h3-8H,1-2H3;3,8H,1-2H3
InChIKeyHWBPVXCOGRGBBZ-UHFFFAOYSA-N
XLogP3.82
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluoro-3-methoxyphenyl)-6-methylpyrimidine-4-carbaldehyde
CID 107923046
3-(4-fluoro-3-methoxyphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
CID 82880118
[2-(4-fluoro-3-methoxyphenyl)-6-methylpyrimidin-4-yl]methanol
CID 107923081
[2-(4-fluoro-3-methoxyphenyl)-6-propan-2-ylpyrimidin-4-yl]hydrazine
CID 107922925
4,6-dichloro-2-(4-fluoro-3-methoxyphenyl)-5-iodopyrimidine
CID 107922643
2-(3-fluoro-4-methylphenyl)-4,5-dimethoxybenzaldehyde
CID 115502475
5-(2-fluoro-5-methylphenyl)-2-methoxybenzaldehyde
CID 54912704
2-[2-(4-fluoro-3-methoxyphenyl)-6-methylpyrimidin-4-yl]ethanamine
CID 107923089
N-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
CID 107922415
3-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 107923151
5-fluoro-4-methoxy-2-(trifluoromethyl)benzaldehyde
CID 131331528
3-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 104880887

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methoxyphenyl)-4-methylpyrrolo[1,2-a][1,3,5]triazine-8-carbaldehyde;1,1,1-trifluoro-N-methylpropan-2-amine?
The IUPAC name of 2-(4-fluoro-3-methoxyphenyl)-4-methylpyrrolo[1,2-a][1,3,5]triazine-8-carbaldehyde;1,1,1-trifluoro-N-methylpropan-2-amine (CID 145397765) is 2-(4-fluoro-3-methoxyphenyl)-4-methylpyrrolo[1,2-a][1,3,5]triazine-8-carbaldehyde;1,1,1-trifluoro-N-methylpropan-2-amine.
What is the SMILES notation for 2-(4-fluoro-3-methoxyphenyl)-4-methylpyrrolo[1,2-a][1,3,5]triazine-8-carbaldehyde;1,1,1-trifluoro-N-methylpropan-2-amine?
The canonical SMILES for 2-(4-fluoro-3-methoxyphenyl)-4-methylpyrrolo[1,2-a][1,3,5]triazine-8-carbaldehyde;1,1,1-trifluoro-N-methylpropan-2-amine is CNC(C)C(F)(F)F.COc1cc(-c2nc(C)n3ccc(C=O)c3n2)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-methoxyphenyl)-4-methylpyrrolo[1,2-a][1,3,5]triazine-8-carbaldehyde;1,1,1-trifluoro-N-methylpropan-2-amine?
The InChIKey is HWBPVXCOGRGBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2.C4H8F3N/c1-9-17-14(10-3-4-12(16)13(7-10)21-2)18-15-11(8-20)5-6-19(9)15;1-3(8-2)4(5,6)7/h3-8H,1-2H3;3,8H,1-2H3.
What are the key properties of 2-(4-fluoro-3-methoxyphenyl)-4-methylpyrrolo[1,2-a][1,3,5]triazine-8-carbaldehyde;1,1,1-trifluoro-N-methylpropan-2-amine?
2-(4-fluoro-3-methoxyphenyl)-4-methylpyrrolo[1,2-a][1,3,5]triazine-8-carbaldehyde;1,1,1-trifluoro-N-methylpropan-2-amine has a molecular weight of 412.39 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methoxyphenyl)-4-methylpyrrolo[1,2-a][1,3,5]triazine-8-carbaldehyde;1,1,1-trifluoro-N-methylpropan-2-amine is sourced from PubChem (CID 145397765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).