4-N-[2-(4-fluorophenoxy)ethyl]-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine

C19H20F2N6O — CID 10475231

IUPAC4-N-[2-(4-fluorophenoxy)ethyl]-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine
SMILESC[C@H](Nc1nc(N)nc(NCCOc2ccc(F)cc2)n1)c1ccc(F)cc1
InChIInChI=1S/C19H20F2N6O/c1-12(13-2-4-14(20)5-3-13)24-19-26-17(22)25-18(27-19)23-10-11-28-16-8-6-15(21)7-9-16/h2-9,12H,10-11H2,1H3,(H4,22,23,24,25,26,27)/t12-/m0/s1
InChIKeyUNUSDSJWMRJMCT-LBPRGKRZSA-N
MW386.41 g/mol
LogP3.40
Rot. Bonds8

About 4-N-[2-(4-fluorophenoxy)ethyl]-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine

4-N-[2-(4-fluorophenoxy)ethyl]-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 10475231) has the molecular formula C19H20F2N6O and a molecular weight of 386.41 g/mol. Its IUPAC name is 4-N-[2-(4-fluorophenoxy)ethyl]-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-[2-(4-fluorophenoxy)ethyl]-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID10475231
Molecular FormulaC19H20F2N6O
Molecular Weight386.41 g/mol
Exact Mass386.17
IUPAC Name4-N-[2-(4-fluorophenoxy)ethyl]-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine
SMILESC[C@H](Nc1nc(N)nc(NCCOc2ccc(F)cc2)n1)c1ccc(F)cc1
InChIInChI=1S/C19H20F2N6O/c1-12(13-2-4-14(20)5-3-13)24-19-26-17(22)25-18(27-19)23-10-11-28-16-8-6-15(21)7-9-16/h2-9,12H,10-11H2,1H3,(H4,22,23,24,25,26,27)/t12-/m0/s1
InChIKeyUNUSDSJWMRJMCT-LBPRGKRZSA-N
XLogP3.40
TPSA97.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(4-fluorophenoxy)ethyl]-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-[2-(4-fluorophenoxy)ethyl]-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine (CID 10475231) is 4-N-[2-(4-fluorophenoxy)ethyl]-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-[2-(4-fluorophenoxy)ethyl]-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-[2-(4-fluorophenoxy)ethyl]-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine is C[C@H](Nc1nc(N)nc(NCCOc2ccc(F)cc2)n1)c1ccc(F)cc1.
What is the InChIKey of 4-N-[2-(4-fluorophenoxy)ethyl]-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is UNUSDSJWMRJMCT-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20F2N6O/c1-12(13-2-4-14(20)5-3-13)24-19-26-17(22)25-18(27-19)23-10-11-28-16-8-6-15(21)7-9-16/h2-9,12H,10-11H2,1H3,(H4,22,23,24,25,26,27)/t12-/m0/s1.
What are the key properties of 4-N-[2-(4-fluorophenoxy)ethyl]-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine?
4-N-[2-(4-fluorophenoxy)ethyl]-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 386.41 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(4-fluorophenoxy)ethyl]-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 10475231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).