2-N-benzyl-6-(3,4-difluorophenyl)-1,3,5-triazine-2,4-diamine

C16H13F2N5 — CID 39756638

IUPAC2-N-benzyl-6-(3,4-difluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(NCc2ccccc2)nc(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C16H13F2N5/c17-12-7-6-11(8-13(12)18)14-21-15(19)23-16(22-14)20-9-10-4-2-1-3-5-10/h1-8H,9H2,(H3,19,20,21,22,23)
InChIKeySHTQGPWEMPQNSM-UHFFFAOYSA-N
MW313.31 g/mol
LogP3.01
Rot. Bonds4

About 2-N-benzyl-6-(3,4-difluorophenyl)-1,3,5-triazine-2,4-diamine

2-N-benzyl-6-(3,4-difluorophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 39756638) has the molecular formula C16H13F2N5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-N-benzyl-6-(3,4-difluorophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-benzyl-6-(3,4-difluorophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID39756638
Molecular FormulaC16H13F2N5
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name2-N-benzyl-6-(3,4-difluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(NCc2ccccc2)nc(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C16H13F2N5/c17-12-7-6-11(8-13(12)18)14-21-15(19)23-16(22-14)20-9-10-4-2-1-3-5-10/h1-8H,9H2,(H3,19,20,21,22,23)
InChIKeySHTQGPWEMPQNSM-UHFFFAOYSA-N
XLogP3.01
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-6-(3,4-difluorophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-benzyl-6-(3,4-difluorophenyl)-1,3,5-triazine-2,4-diamine (CID 39756638) is 2-N-benzyl-6-(3,4-difluorophenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-benzyl-6-(3,4-difluorophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-benzyl-6-(3,4-difluorophenyl)-1,3,5-triazine-2,4-diamine is Nc1nc(NCc2ccccc2)nc(-c2ccc(F)c(F)c2)n1.
What is the InChIKey of 2-N-benzyl-6-(3,4-difluorophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is SHTQGPWEMPQNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N5/c17-12-7-6-11(8-13(12)18)14-21-15(19)23-16(22-14)20-9-10-4-2-1-3-5-10/h1-8H,9H2,(H3,19,20,21,22,23).
What are the key properties of 2-N-benzyl-6-(3,4-difluorophenyl)-1,3,5-triazine-2,4-diamine?
2-N-benzyl-6-(3,4-difluorophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 313.31 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-6-(3,4-difluorophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 39756638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).