2-N-[1-(3,4-difluorophenyl)ethyl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine

C13H14F3N5 — CID 12040370

IUPAC2-N-[1-(3,4-difluorophenyl)ethyl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine
SMILESCC(F)c1nc(N)nc(NC(C)c2ccc(F)c(F)c2)n1
InChIInChI=1S/C13H14F3N5/c1-6(14)11-19-12(17)21-13(20-11)18-7(2)8-3-4-9(15)10(16)5-8/h3-7H,1-2H3,(H3,17,18,19,20,21)
InChIKeyAYCIZSZAOZUZTG-UHFFFAOYSA-N
MW297.28 g/mol
LogP2.94
Rot. Bonds4

About 2-N-[1-(3,4-difluorophenyl)ethyl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine

2-N-[1-(3,4-difluorophenyl)ethyl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 12040370) has the molecular formula C13H14F3N5 and a molecular weight of 297.28 g/mol. Its IUPAC name is 2-N-[1-(3,4-difluorophenyl)ethyl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(3,4-difluorophenyl)ethyl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine
PubChem CID12040370
Molecular FormulaC13H14F3N5
Molecular Weight297.28 g/mol
Exact Mass297.12
IUPAC Name2-N-[1-(3,4-difluorophenyl)ethyl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine
SMILESCC(F)c1nc(N)nc(NC(C)c2ccc(F)c(F)c2)n1
InChIInChI=1S/C13H14F3N5/c1-6(14)11-19-12(17)21-13(20-11)18-7(2)8-3-4-9(15)10(16)5-8/h3-7H,1-2H3,(H3,17,18,19,20,21)
InChIKeyAYCIZSZAOZUZTG-UHFFFAOYSA-N
XLogP2.94
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(3,4-difluorophenyl)ethyl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[1-(3,4-difluorophenyl)ethyl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine (CID 12040370) is 2-N-[1-(3,4-difluorophenyl)ethyl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[1-(3,4-difluorophenyl)ethyl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[1-(3,4-difluorophenyl)ethyl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine is CC(F)c1nc(N)nc(NC(C)c2ccc(F)c(F)c2)n1.
What is the InChIKey of 2-N-[1-(3,4-difluorophenyl)ethyl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is AYCIZSZAOZUZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5/c1-6(14)11-19-12(17)21-13(20-11)18-7(2)8-3-4-9(15)10(16)5-8/h3-7H,1-2H3,(H3,17,18,19,20,21).
What are the key properties of 2-N-[1-(3,4-difluorophenyl)ethyl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine?
2-N-[1-(3,4-difluorophenyl)ethyl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 297.28 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(3,4-difluorophenyl)ethyl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 12040370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).