N-benzyl-4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-amine

C16H10F12N4O2 — CID 571775

IUPACN-benzyl-4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-amine
SMILESFC(F)(F)C(Oc1nc(NCc2ccccc2)nc(OC(C(F)(F)F)C(F)(F)F)n1)C(F)(F)F
InChIInChI=1S/C16H10F12N4O2/c17-13(18,19)8(14(20,21)22)33-11-30-10(29-6-7-4-2-1-3-5-7)31-12(32-11)34-9(15(23,24)25)16(26,27)28/h1-5,8-9H,6H2,(H,29,30,31,32)
InChIKeyMXROSMKMHWBTLW-UHFFFAOYSA-N
MW518.26 g/mol
LogP5.23
Rot. Bonds7

About N-benzyl-4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-amine

N-benzyl-4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-amine (PubChem CID 571775) has the molecular formula C16H10F12N4O2 and a molecular weight of 518.26 g/mol. Its IUPAC name is N-benzyl-4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-benzyl-4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-amine
PubChem CID571775
Molecular FormulaC16H10F12N4O2
Molecular Weight518.26 g/mol
Exact Mass518.06
IUPAC NameN-benzyl-4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-amine
SMILESFC(F)(F)C(Oc1nc(NCc2ccccc2)nc(OC(C(F)(F)F)C(F)(F)F)n1)C(F)(F)F
InChIInChI=1S/C16H10F12N4O2/c17-13(18,19)8(14(20,21)22)33-11-30-10(29-6-7-4-2-1-3-5-7)31-12(32-11)34-9(15(23,24)25)16(26,27)28/h1-5,8-9H,6H2,(H,29,30,31,32)
InChIKeyMXROSMKMHWBTLW-UHFFFAOYSA-N
XLogP5.23
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.26
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-amine?
The IUPAC name of N-benzyl-4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-amine (CID 571775) is N-benzyl-4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-amine.
What is the SMILES notation for N-benzyl-4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-amine?
The canonical SMILES for N-benzyl-4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-amine is FC(F)(F)C(Oc1nc(NCc2ccccc2)nc(OC(C(F)(F)F)C(F)(F)F)n1)C(F)(F)F.
What is the InChIKey of N-benzyl-4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-amine?
The InChIKey is MXROSMKMHWBTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F12N4O2/c17-13(18,19)8(14(20,21)22)33-11-30-10(29-6-7-4-2-1-3-5-7)31-12(32-11)34-9(15(23,24)25)16(26,27)28/h1-5,8-9H,6H2,(H,29,30,31,32).
What are the key properties of N-benzyl-4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-amine?
N-benzyl-4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-amine has a molecular weight of 518.26 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-amine is sourced from PubChem (CID 571775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).