2-N-[1-(1-benzofuran-2-yl)ethyl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine

C16H18FN5O — CID 15022790

IUPAC2-N-[1-(1-benzofuran-2-yl)ethyl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine
SMILESCC(Nc1nc(N)nc(C(C)(C)F)n1)c1cc2ccccc2o1
InChIInChI=1S/C16H18FN5O/c1-9(12-8-10-6-4-5-7-11(10)23-12)19-15-21-13(16(2,3)17)20-14(18)22-15/h4-9H,1-3H3,(H3,18,19,20,21,22)
InChIKeyJVMXBEUCZGUKOK-UHFFFAOYSA-N
MW315.35 g/mol
LogP3.58
Rot. Bonds4

About 2-N-[1-(1-benzofuran-2-yl)ethyl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine

2-N-[1-(1-benzofuran-2-yl)ethyl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 15022790) has the molecular formula C16H18FN5O and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-N-[1-(1-benzofuran-2-yl)ethyl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(1-benzofuran-2-yl)ethyl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine
PubChem CID15022790
Molecular FormulaC16H18FN5O
Molecular Weight315.35 g/mol
Exact Mass315.15
IUPAC Name2-N-[1-(1-benzofuran-2-yl)ethyl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine
SMILESCC(Nc1nc(N)nc(C(C)(C)F)n1)c1cc2ccccc2o1
InChIInChI=1S/C16H18FN5O/c1-9(12-8-10-6-4-5-7-11(10)23-12)19-15-21-13(16(2,3)17)20-14(18)22-15/h4-9H,1-3H3,(H3,18,19,20,21,22)
InChIKeyJVMXBEUCZGUKOK-UHFFFAOYSA-N
XLogP3.58
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(1-benzofuran-2-yl)ethyl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[1-(1-benzofuran-2-yl)ethyl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine (CID 15022790) is 2-N-[1-(1-benzofuran-2-yl)ethyl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[1-(1-benzofuran-2-yl)ethyl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[1-(1-benzofuran-2-yl)ethyl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine is CC(Nc1nc(N)nc(C(C)(C)F)n1)c1cc2ccccc2o1.
What is the InChIKey of 2-N-[1-(1-benzofuran-2-yl)ethyl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is JVMXBEUCZGUKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O/c1-9(12-8-10-6-4-5-7-11(10)23-12)19-15-21-13(16(2,3)17)20-14(18)22-15/h4-9H,1-3H3,(H3,18,19,20,21,22).
What are the key properties of 2-N-[1-(1-benzofuran-2-yl)ethyl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine?
2-N-[1-(1-benzofuran-2-yl)ethyl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 315.35 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(1-benzofuran-2-yl)ethyl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 15022790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).