4-N-[3-(1,1-difluoroethyl)phenyl]-2-N-propan-2-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine

C16H18F5N5O — CID 70992647

IUPAC4-N-[3-(1,1-difluoroethyl)phenyl]-2-N-propan-2-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESCC(C)Nc1nc(Nc2cccc(C(C)(F)F)c2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C16H18F5N5O/c1-9(2)22-12-24-13(26-14(25-12)27-8-16(19,20)21)23-11-6-4-5-10(7-11)15(3,17)18/h4-7,9H,8H2,1-3H3,(H2,22,23,24,25,26)
InChIKeyVXZQPXSDDJIYIY-UHFFFAOYSA-N
MW391.34 g/mol
LogP4.49
Rot. Bonds7

About 4-N-[3-(1,1-difluoroethyl)phenyl]-2-N-propan-2-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine

4-N-[3-(1,1-difluoroethyl)phenyl]-2-N-propan-2-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (PubChem CID 70992647) has the molecular formula C16H18F5N5O and a molecular weight of 391.34 g/mol. Its IUPAC name is 4-N-[3-(1,1-difluoroethyl)phenyl]-2-N-propan-2-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(1,1-difluoroethyl)phenyl]-2-N-propan-2-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
PubChem CID70992647
Molecular FormulaC16H18F5N5O
Molecular Weight391.34 g/mol
Exact Mass391.14
IUPAC Name4-N-[3-(1,1-difluoroethyl)phenyl]-2-N-propan-2-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESCC(C)Nc1nc(Nc2cccc(C(C)(F)F)c2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C16H18F5N5O/c1-9(2)22-12-24-13(26-14(25-12)27-8-16(19,20)21)23-11-6-4-5-10(7-11)15(3,17)18/h4-7,9H,8H2,1-3H3,(H2,22,23,24,25,26)
InChIKeyVXZQPXSDDJIYIY-UHFFFAOYSA-N
XLogP4.49
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(1,1-difluoroethyl)phenyl]-2-N-propan-2-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-[3-(1,1-difluoroethyl)phenyl]-2-N-propan-2-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (CID 70992647) is 4-N-[3-(1,1-difluoroethyl)phenyl]-2-N-propan-2-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-[3-(1,1-difluoroethyl)phenyl]-2-N-propan-2-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-[3-(1,1-difluoroethyl)phenyl]-2-N-propan-2-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is CC(C)Nc1nc(Nc2cccc(C(C)(F)F)c2)nc(OCC(F)(F)F)n1.
What is the InChIKey of 4-N-[3-(1,1-difluoroethyl)phenyl]-2-N-propan-2-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The InChIKey is VXZQPXSDDJIYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F5N5O/c1-9(2)22-12-24-13(26-14(25-12)27-8-16(19,20)21)23-11-6-4-5-10(7-11)15(3,17)18/h4-7,9H,8H2,1-3H3,(H2,22,23,24,25,26).
What are the key properties of 4-N-[3-(1,1-difluoroethyl)phenyl]-2-N-propan-2-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
4-N-[3-(1,1-difluoroethyl)phenyl]-2-N-propan-2-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine has a molecular weight of 391.34 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(1,1-difluoroethyl)phenyl]-2-N-propan-2-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 70992647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).