2-N-(4-bromophenyl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-methyl-1,3,5-triazine-2,4-diamine

C13H10BrF6N5O — CID 3112025

IUPAC2-N-(4-bromophenyl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-methyl-1,3,5-triazine-2,4-diamine
SMILESCNc1nc(Nc2ccc(Br)cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C13H10BrF6N5O/c1-21-9-23-10(22-7-4-2-6(14)3-5-7)25-11(24-9)26-8(12(15,16)17)13(18,19)20/h2-5,8H,1H3,(H2,21,22,23,24,25)
InChIKeySBMFLHMEPYOCFI-UHFFFAOYSA-N
MW446.15 g/mol
LogP4.29
Rot. Bonds5

About 2-N-(4-bromophenyl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-methyl-1,3,5-triazine-2,4-diamine

2-N-(4-bromophenyl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-methyl-1,3,5-triazine-2,4-diamine (PubChem CID 3112025) has the molecular formula C13H10BrF6N5O and a molecular weight of 446.15 g/mol. Its IUPAC name is 2-N-(4-bromophenyl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-methyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-bromophenyl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-methyl-1,3,5-triazine-2,4-diamine
PubChem CID3112025
Molecular FormulaC13H10BrF6N5O
Molecular Weight446.15 g/mol
Exact Mass445.00
IUPAC Name2-N-(4-bromophenyl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-methyl-1,3,5-triazine-2,4-diamine
SMILESCNc1nc(Nc2ccc(Br)cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C13H10BrF6N5O/c1-21-9-23-10(22-7-4-2-6(14)3-5-7)25-11(24-9)26-8(12(15,16)17)13(18,19)20/h2-5,8H,1H3,(H2,21,22,23,24,25)
InChIKeySBMFLHMEPYOCFI-UHFFFAOYSA-N
XLogP4.29
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.15
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromophenyl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-methyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(4-bromophenyl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-methyl-1,3,5-triazine-2,4-diamine (CID 3112025) is 2-N-(4-bromophenyl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-methyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(4-bromophenyl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-methyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(4-bromophenyl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-methyl-1,3,5-triazine-2,4-diamine is CNc1nc(Nc2ccc(Br)cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1.
What is the InChIKey of 2-N-(4-bromophenyl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-methyl-1,3,5-triazine-2,4-diamine?
The InChIKey is SBMFLHMEPYOCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF6N5O/c1-21-9-23-10(22-7-4-2-6(14)3-5-7)25-11(24-9)26-8(12(15,16)17)13(18,19)20/h2-5,8H,1H3,(H2,21,22,23,24,25).
What are the key properties of 2-N-(4-bromophenyl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-methyl-1,3,5-triazine-2,4-diamine?
2-N-(4-bromophenyl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-methyl-1,3,5-triazine-2,4-diamine has a molecular weight of 446.15 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-bromophenyl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-methyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3112025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).