2-N-[1-(3,5-dimethylphenoxy)butan-2-yl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine

C16H20F3N5O — CID 10915243

IUPAC2-N-[1-(3,5-dimethylphenoxy)butan-2-yl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
SMILESCCC(COc1cc(C)cc(C)c1)Nc1nc(N)nc(C(F)(F)F)n1
InChIInChI=1S/C16H20F3N5O/c1-4-11(8-25-12-6-9(2)5-10(3)7-12)21-15-23-13(16(17,18)19)22-14(20)24-15/h5-7,11H,4,8H2,1-3H3,(H3,20,21,22,23,24)
InChIKeyVQJDDSSNCYVCHM-UHFFFAOYSA-N
MW355.36 g/mol
LogP3.36
Rot. Bonds6

About 2-N-[1-(3,5-dimethylphenoxy)butan-2-yl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine

2-N-[1-(3,5-dimethylphenoxy)butan-2-yl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 10915243) has the molecular formula C16H20F3N5O and a molecular weight of 355.36 g/mol. Its IUPAC name is 2-N-[1-(3,5-dimethylphenoxy)butan-2-yl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(3,5-dimethylphenoxy)butan-2-yl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
PubChem CID10915243
Molecular FormulaC16H20F3N5O
Molecular Weight355.36 g/mol
Exact Mass355.16
IUPAC Name2-N-[1-(3,5-dimethylphenoxy)butan-2-yl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
SMILESCCC(COc1cc(C)cc(C)c1)Nc1nc(N)nc(C(F)(F)F)n1
InChIInChI=1S/C16H20F3N5O/c1-4-11(8-25-12-6-9(2)5-10(3)7-12)21-15-23-13(16(17,18)19)22-14(20)24-15/h5-7,11H,4,8H2,1-3H3,(H3,20,21,22,23,24)
InChIKeyVQJDDSSNCYVCHM-UHFFFAOYSA-N
XLogP3.36
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(3,5-dimethylphenoxy)butan-2-yl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[1-(3,5-dimethylphenoxy)butan-2-yl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine (CID 10915243) is 2-N-[1-(3,5-dimethylphenoxy)butan-2-yl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[1-(3,5-dimethylphenoxy)butan-2-yl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[1-(3,5-dimethylphenoxy)butan-2-yl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine is CCC(COc1cc(C)cc(C)c1)Nc1nc(N)nc(C(F)(F)F)n1.
What is the InChIKey of 2-N-[1-(3,5-dimethylphenoxy)butan-2-yl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is VQJDDSSNCYVCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O/c1-4-11(8-25-12-6-9(2)5-10(3)7-12)21-15-23-13(16(17,18)19)22-14(20)24-15/h5-7,11H,4,8H2,1-3H3,(H3,20,21,22,23,24).
What are the key properties of 2-N-[1-(3,5-dimethylphenoxy)butan-2-yl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine?
2-N-[1-(3,5-dimethylphenoxy)butan-2-yl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 355.36 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(3,5-dimethylphenoxy)butan-2-yl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 10915243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).