4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine

C18H16F2N4O3S — CID 66576285

IUPAC4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCOc1cc(F)ccc1-c1ncnc(Nc2cc(F)cc(CS(C)(=O)=O)c2)n1
InChIInChI=1S/C18H16F2N4O3S/c1-27-16-8-12(19)3-4-15(16)17-21-10-22-18(24-17)23-14-6-11(5-13(20)7-14)9-28(2,25)26/h3-8,10H,9H2,1-2H3,(H,21,22,23,24)
InChIKeyPTAOUZSWFBENPL-UHFFFAOYSA-N
MW406.41 g/mol
LogP3.11
Rot. Bonds6

About 4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine

4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 66576285) has the molecular formula C18H16F2N4O3S and a molecular weight of 406.41 g/mol. Its IUPAC name is 4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
PubChem CID66576285
Molecular FormulaC18H16F2N4O3S
Molecular Weight406.41 g/mol
Exact Mass406.09
IUPAC Name4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCOc1cc(F)ccc1-c1ncnc(Nc2cc(F)cc(CS(C)(=O)=O)c2)n1
InChIInChI=1S/C18H16F2N4O3S/c1-27-16-8-12(19)3-4-15(16)17-21-10-22-18(24-17)23-14-6-11(5-13(20)7-14)9-28(2,25)26/h3-8,10H,9H2,1-2H3,(H,21,22,23,24)
InChIKeyPTAOUZSWFBENPL-UHFFFAOYSA-N
XLogP3.11
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine (CID 66576285) is 4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine is COc1cc(F)ccc1-c1ncnc(Nc2cc(F)cc(CS(C)(=O)=O)c2)n1.
What is the InChIKey of 4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is PTAOUZSWFBENPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O3S/c1-27-16-8-12(19)3-4-15(16)17-21-10-22-18(24-17)23-14-6-11(5-13(20)7-14)9-28(2,25)26/h3-8,10H,9H2,1-2H3,(H,21,22,23,24).
What are the key properties of 4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 406.41 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 66576285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).