6-chloro-4-N-(4-methoxyphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

C17H13ClF3N5O — CID 3620709

IUPAC6-chloro-4-N-(4-methoxyphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Cl)nc(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C17H13ClF3N5O/c1-27-13-7-5-11(6-8-13)22-15-24-14(18)25-16(26-15)23-12-4-2-3-10(9-12)17(19,20)21/h2-9H,1H3,(H2,22,23,24,25,26)
InChIKeyWEEBHADDNRNTDF-UHFFFAOYSA-N
MW395.77 g/mol
LogP5.04
Rot. Bonds5

About 6-chloro-4-N-(4-methoxyphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

6-chloro-4-N-(4-methoxyphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 3620709) has the molecular formula C17H13ClF3N5O and a molecular weight of 395.77 g/mol. Its IUPAC name is 6-chloro-4-N-(4-methoxyphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-(4-methoxyphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID3620709
Molecular FormulaC17H13ClF3N5O
Molecular Weight395.77 g/mol
Exact Mass395.08
IUPAC Name6-chloro-4-N-(4-methoxyphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Cl)nc(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C17H13ClF3N5O/c1-27-13-7-5-11(6-8-13)22-15-24-14(18)25-16(26-15)23-12-4-2-3-10(9-12)17(19,20)21/h2-9H,1H3,(H2,22,23,24,25,26)
InChIKeyWEEBHADDNRNTDF-UHFFFAOYSA-N
XLogP5.04
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.77
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-(4-methoxyphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-(4-methoxyphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (CID 3620709) is 6-chloro-4-N-(4-methoxyphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-(4-methoxyphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-(4-methoxyphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is COc1ccc(Nc2nc(Cl)nc(Nc3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 6-chloro-4-N-(4-methoxyphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is WEEBHADDNRNTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N5O/c1-27-13-7-5-11(6-8-13)22-15-24-14(18)25-16(26-15)23-12-4-2-3-10(9-12)17(19,20)21/h2-9H,1H3,(H2,22,23,24,25,26).
What are the key properties of 6-chloro-4-N-(4-methoxyphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
6-chloro-4-N-(4-methoxyphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 395.77 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-(4-methoxyphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3620709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).