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

C13H13F4N5 — CID 12040371

IUPAC6-(1-fluoroethyl)-2-N-[1-(3,4,5-trifluorophenyl)ethyl]-1,3,5-triazine-2,4-diamine
SMILESCC(F)c1nc(N)nc(NC(C)c2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C13H13F4N5/c1-5(14)11-20-12(18)22-13(21-11)19-6(2)7-3-8(15)10(17)9(16)4-7/h3-6H,1-2H3,(H3,18,19,20,21,22)
InChIKeyRJPRRASLZYLQJU-UHFFFAOYSA-N
MW315.27 g/mol
LogP3.07
Rot. Bonds4

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

6-(1-fluoroethyl)-2-N-[1-(3,4,5-trifluorophenyl)ethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 12040371) has the molecular formula C13H13F4N5 and a molecular weight of 315.27 g/mol. Its IUPAC name is 6-(1-fluoroethyl)-2-N-[1-(3,4,5-trifluorophenyl)ethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(1-fluoroethyl)-2-N-[1-(3,4,5-trifluorophenyl)ethyl]-1,3,5-triazine-2,4-diamine
PubChem CID12040371
Molecular FormulaC13H13F4N5
Molecular Weight315.27 g/mol
Exact Mass315.11
IUPAC Name6-(1-fluoroethyl)-2-N-[1-(3,4,5-trifluorophenyl)ethyl]-1,3,5-triazine-2,4-diamine
SMILESCC(F)c1nc(N)nc(NC(C)c2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C13H13F4N5/c1-5(14)11-20-12(18)22-13(21-11)19-6(2)7-3-8(15)10(17)9(16)4-7/h3-6H,1-2H3,(H3,18,19,20,21,22)
InChIKeyRJPRRASLZYLQJU-UHFFFAOYSA-N
XLogP3.07
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1-fluoroethyl)-2-N-[1-(3,4,5-trifluorophenyl)ethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(1-fluoroethyl)-2-N-[1-(3,4,5-trifluorophenyl)ethyl]-1,3,5-triazine-2,4-diamine (CID 12040371) is 6-(1-fluoroethyl)-2-N-[1-(3,4,5-trifluorophenyl)ethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(1-fluoroethyl)-2-N-[1-(3,4,5-trifluorophenyl)ethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(1-fluoroethyl)-2-N-[1-(3,4,5-trifluorophenyl)ethyl]-1,3,5-triazine-2,4-diamine is CC(F)c1nc(N)nc(NC(C)c2cc(F)c(F)c(F)c2)n1.
What is the InChIKey of 6-(1-fluoroethyl)-2-N-[1-(3,4,5-trifluorophenyl)ethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is RJPRRASLZYLQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4N5/c1-5(14)11-20-12(18)22-13(21-11)19-6(2)7-3-8(15)10(17)9(16)4-7/h3-6H,1-2H3,(H3,18,19,20,21,22).
What are the key properties of 6-(1-fluoroethyl)-2-N-[1-(3,4,5-trifluorophenyl)ethyl]-1,3,5-triazine-2,4-diamine?
6-(1-fluoroethyl)-2-N-[1-(3,4,5-trifluorophenyl)ethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 315.27 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-fluoroethyl)-2-N-[1-(3,4,5-trifluorophenyl)ethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 12040371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).