1,3,5-triazin-2-yl 2-fluoro-4,6-dimethoxybenzoate

C12H10FN3O4 — CID 175448171

IUPAC1,3,5-triazin-2-yl 2-fluoro-4,6-dimethoxybenzoate
SMILESCOc1cc(F)c(C(=O)Oc2ncncn2)c(OC)c1
InChIInChI=1S/C12H10FN3O4/c1-18-7-3-8(13)10(9(4-7)19-2)11(17)20-12-15-5-14-6-16-12/h3-6H,1-2H3
InChIKeyJTQSRIRNVMISBG-UHFFFAOYSA-N
MW279.23 g/mol
LogP1.25
Rot. Bonds4

About 1,3,5-triazin-2-yl 2-fluoro-4,6-dimethoxybenzoate

1,3,5-triazin-2-yl 2-fluoro-4,6-dimethoxybenzoate (PubChem CID 175448171) has the molecular formula C12H10FN3O4 and a molecular weight of 279.23 g/mol. Its IUPAC name is 1,3,5-triazin-2-yl 2-fluoro-4,6-dimethoxybenzoate.

Molecular Properties

Compound Name1,3,5-triazin-2-yl 2-fluoro-4,6-dimethoxybenzoate
PubChem CID175448171
Molecular FormulaC12H10FN3O4
Molecular Weight279.23 g/mol
Exact Mass279.07
IUPAC Name1,3,5-triazin-2-yl 2-fluoro-4,6-dimethoxybenzoate
SMILESCOc1cc(F)c(C(=O)Oc2ncncn2)c(OC)c1
InChIInChI=1S/C12H10FN3O4/c1-18-7-3-8(13)10(9(4-7)19-2)11(17)20-12-15-5-14-6-16-12/h3-6H,1-2H3
InChIKeyJTQSRIRNVMISBG-UHFFFAOYSA-N
XLogP1.25
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3,5-triazin-2-yl 2-chloro-4,6-dimethoxybenzoate
CID 175448152
ethyl 2-fluoro-4,6-dimethoxybenzoate
CID 134644513
2-acetyloxy-6-fluoro-4-methoxybenzoic acid
CID 18183431
(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(2-fluoro-4,6-dimethoxyphenyl)methanone
CID 58777594
(2,6-difluoro-4-methoxyphenyl)-(1H-pyrazol-4-yl)methanone
CID 114990495
1-(2-fluoro-4-methoxy-6-methylphenyl)ethanone
CID 171014376
(2,6-difluoro-4-methoxyphenyl)-(3,4,5-trifluorophenyl)methanone
CID 63187510
(2-acetyl-3,5-dimethoxyphenyl) 2-methylprop-2-enoate
CID 86087560
1-fluoro-3,5-dimethoxy-2-methylbenzene
CID 22970635
1-fluoro-2,3,5-trimethoxybenzene
CID 151392889
2-oxo-2-(2,4,6-trimethoxyphenyl)acetaldehyde
CID 7578619
bis(2,4-dimethoxy-6-methylphenyl)methanone
CID 54389353

Frequently Asked Questions

What is the IUPAC name of 1,3,5-triazin-2-yl 2-fluoro-4,6-dimethoxybenzoate?
The IUPAC name of 1,3,5-triazin-2-yl 2-fluoro-4,6-dimethoxybenzoate (CID 175448171) is 1,3,5-triazin-2-yl 2-fluoro-4,6-dimethoxybenzoate.
What is the SMILES notation for 1,3,5-triazin-2-yl 2-fluoro-4,6-dimethoxybenzoate?
The canonical SMILES for 1,3,5-triazin-2-yl 2-fluoro-4,6-dimethoxybenzoate is COc1cc(F)c(C(=O)Oc2ncncn2)c(OC)c1.
What is the InChIKey of 1,3,5-triazin-2-yl 2-fluoro-4,6-dimethoxybenzoate?
The InChIKey is JTQSRIRNVMISBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O4/c1-18-7-3-8(13)10(9(4-7)19-2)11(17)20-12-15-5-14-6-16-12/h3-6H,1-2H3.
What are the key properties of 1,3,5-triazin-2-yl 2-fluoro-4,6-dimethoxybenzoate?
1,3,5-triazin-2-yl 2-fluoro-4,6-dimethoxybenzoate has a molecular weight of 279.23 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-triazin-2-yl 2-fluoro-4,6-dimethoxybenzoate is sourced from PubChem (CID 175448171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).