N-[3-(1,1-difluoroethyl)phenyl]-4-(3-methoxyphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine

C20H17F5N4O2 — CID 162601097

IUPACN-[3-(1,1-difluoroethyl)phenyl]-4-(3-methoxyphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
SMILESCOc1cccc(-c2nc(Nc3cccc(C(C)(F)F)c3)nc(OCC(F)(F)F)n2)c1
InChIInChI=1S/C20H17F5N4O2/c1-19(21,22)13-6-4-7-14(10-13)26-17-27-16(12-5-3-8-15(9-12)30-2)28-18(29-17)31-11-20(23,24)25/h3-10H,11H2,1-2H3,(H,26,27,28,29)
InChIKeyBNAUGCPDHPUDAY-UHFFFAOYSA-N
MW440.37 g/mol
LogP5.34
Rot. Bonds7

About N-[3-(1,1-difluoroethyl)phenyl]-4-(3-methoxyphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine

N-[3-(1,1-difluoroethyl)phenyl]-4-(3-methoxyphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine (PubChem CID 162601097) has the molecular formula C20H17F5N4O2 and a molecular weight of 440.37 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)phenyl]-4-(3-methoxyphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[3-(1,1-difluoroethyl)phenyl]-4-(3-methoxyphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
PubChem CID162601097
Molecular FormulaC20H17F5N4O2
Molecular Weight440.37 g/mol
Exact Mass440.13
IUPAC NameN-[3-(1,1-difluoroethyl)phenyl]-4-(3-methoxyphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
SMILESCOc1cccc(-c2nc(Nc3cccc(C(C)(F)F)c3)nc(OCC(F)(F)F)n2)c1
InChIInChI=1S/C20H17F5N4O2/c1-19(21,22)13-6-4-7-14(10-13)26-17-27-16(12-5-3-8-15(9-12)30-2)28-18(29-17)31-11-20(23,24)25/h3-10H,11H2,1-2H3,(H,26,27,28,29)
InChIKeyBNAUGCPDHPUDAY-UHFFFAOYSA-N
XLogP5.34
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.37
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-4-(3-methoxyphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine?
The IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-4-(3-methoxyphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine (CID 162601097) is N-[3-(1,1-difluoroethyl)phenyl]-4-(3-methoxyphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[3-(1,1-difluoroethyl)phenyl]-4-(3-methoxyphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine?
The canonical SMILES for N-[3-(1,1-difluoroethyl)phenyl]-4-(3-methoxyphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine is COc1cccc(-c2nc(Nc3cccc(C(C)(F)F)c3)nc(OCC(F)(F)F)n2)c1.
What is the InChIKey of N-[3-(1,1-difluoroethyl)phenyl]-4-(3-methoxyphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine?
The InChIKey is BNAUGCPDHPUDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5N4O2/c1-19(21,22)13-6-4-7-14(10-13)26-17-27-16(12-5-3-8-15(9-12)30-2)28-18(29-17)31-11-20(23,24)25/h3-10H,11H2,1-2H3,(H,26,27,28,29).
What are the key properties of N-[3-(1,1-difluoroethyl)phenyl]-4-(3-methoxyphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine?
N-[3-(1,1-difluoroethyl)phenyl]-4-(3-methoxyphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine has a molecular weight of 440.37 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-difluoroethyl)phenyl]-4-(3-methoxyphenyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine is sourced from PubChem (CID 162601097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).