2-N-(3-chlorophenyl)-2-N-methyl-4-N-[3-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine

C17H13ClF3N5O — CID 23536503

IUPAC2-N-(3-chlorophenyl)-2-N-methyl-4-N-[3-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCN(c1cccc(Cl)c1)c1ncnc(Nc2cccc(OC(F)(F)F)c2)n1
InChIInChI=1S/C17H13ClF3N5O/c1-26(13-6-2-4-11(18)8-13)16-23-10-22-15(25-16)24-12-5-3-7-14(9-12)27-17(19,20)21/h2-10H,1H3,(H,22,23,24,25)
InChIKeyRVLQQSKABWDPFJ-UHFFFAOYSA-N
MW395.77 g/mol
LogP4.94
Rot. Bonds5

About 2-N-(3-chlorophenyl)-2-N-methyl-4-N-[3-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine

2-N-(3-chlorophenyl)-2-N-methyl-4-N-[3-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 23536503) has the molecular formula C17H13ClF3N5O and a molecular weight of 395.77 g/mol. Its IUPAC name is 2-N-(3-chlorophenyl)-2-N-methyl-4-N-[3-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chlorophenyl)-2-N-methyl-4-N-[3-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID23536503
Molecular FormulaC17H13ClF3N5O
Molecular Weight395.77 g/mol
Exact Mass395.08
IUPAC Name2-N-(3-chlorophenyl)-2-N-methyl-4-N-[3-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCN(c1cccc(Cl)c1)c1ncnc(Nc2cccc(OC(F)(F)F)c2)n1
InChIInChI=1S/C17H13ClF3N5O/c1-26(13-6-2-4-11(18)8-13)16-23-10-22-15(25-16)24-12-5-3-7-14(9-12)27-17(19,20)21/h2-10H,1H3,(H,22,23,24,25)
InChIKeyRVLQQSKABWDPFJ-UHFFFAOYSA-N
XLogP4.94
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.77
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chlorophenyl)-2-N-methyl-4-N-[3-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(3-chlorophenyl)-2-N-methyl-4-N-[3-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine (CID 23536503) is 2-N-(3-chlorophenyl)-2-N-methyl-4-N-[3-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(3-chlorophenyl)-2-N-methyl-4-N-[3-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(3-chlorophenyl)-2-N-methyl-4-N-[3-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine is CN(c1cccc(Cl)c1)c1ncnc(Nc2cccc(OC(F)(F)F)c2)n1.
What is the InChIKey of 2-N-(3-chlorophenyl)-2-N-methyl-4-N-[3-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is RVLQQSKABWDPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N5O/c1-26(13-6-2-4-11(18)8-13)16-23-10-22-15(25-16)24-12-5-3-7-14(9-12)27-17(19,20)21/h2-10H,1H3,(H,22,23,24,25).
What are the key properties of 2-N-(3-chlorophenyl)-2-N-methyl-4-N-[3-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine?
2-N-(3-chlorophenyl)-2-N-methyl-4-N-[3-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 395.77 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chlorophenyl)-2-N-methyl-4-N-[3-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 23536503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).