6-chloro-2-N-(4-fluorophenoxy)-4-N-propyl-1,3,5-triazine-2,4-diamine

C12H13ClFN5O — CID 90175511

IUPAC6-chloro-2-N-(4-fluorophenoxy)-4-N-propyl-1,3,5-triazine-2,4-diamine
SMILESCCCNc1nc(Cl)nc(NOc2ccc(F)cc2)n1
InChIInChI=1S/C12H13ClFN5O/c1-2-7-15-11-16-10(13)17-12(18-11)19-20-9-5-3-8(14)4-6-9/h3-6H,2,7H2,1H3,(H2,15,16,17,18,19)
InChIKeyNAEZHRDTMAGYOJ-UHFFFAOYSA-N
MW297.72 g/mol
LogP2.89
Rot. Bonds6

About 6-chloro-2-N-(4-fluorophenoxy)-4-N-propyl-1,3,5-triazine-2,4-diamine

6-chloro-2-N-(4-fluorophenoxy)-4-N-propyl-1,3,5-triazine-2,4-diamine (PubChem CID 90175511) has the molecular formula C12H13ClFN5O and a molecular weight of 297.72 g/mol. Its IUPAC name is 6-chloro-2-N-(4-fluorophenoxy)-4-N-propyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N-(4-fluorophenoxy)-4-N-propyl-1,3,5-triazine-2,4-diamine
PubChem CID90175511
Molecular FormulaC12H13ClFN5O
Molecular Weight297.72 g/mol
Exact Mass297.08
IUPAC Name6-chloro-2-N-(4-fluorophenoxy)-4-N-propyl-1,3,5-triazine-2,4-diamine
SMILESCCCNc1nc(Cl)nc(NOc2ccc(F)cc2)n1
InChIInChI=1S/C12H13ClFN5O/c1-2-7-15-11-16-10(13)17-12(18-11)19-20-9-5-3-8(14)4-6-9/h3-6H,2,7H2,1H3,(H2,15,16,17,18,19)
InChIKeyNAEZHRDTMAGYOJ-UHFFFAOYSA-N
XLogP2.89
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.72
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N-(4-fluorophenoxy)-4-N-propyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-2-N-(4-fluorophenoxy)-4-N-propyl-1,3,5-triazine-2,4-diamine (CID 90175511) is 6-chloro-2-N-(4-fluorophenoxy)-4-N-propyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N-(4-fluorophenoxy)-4-N-propyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N-(4-fluorophenoxy)-4-N-propyl-1,3,5-triazine-2,4-diamine is CCCNc1nc(Cl)nc(NOc2ccc(F)cc2)n1.
What is the InChIKey of 6-chloro-2-N-(4-fluorophenoxy)-4-N-propyl-1,3,5-triazine-2,4-diamine?
The InChIKey is NAEZHRDTMAGYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN5O/c1-2-7-15-11-16-10(13)17-12(18-11)19-20-9-5-3-8(14)4-6-9/h3-6H,2,7H2,1H3,(H2,15,16,17,18,19).
What are the key properties of 6-chloro-2-N-(4-fluorophenoxy)-4-N-propyl-1,3,5-triazine-2,4-diamine?
6-chloro-2-N-(4-fluorophenoxy)-4-N-propyl-1,3,5-triazine-2,4-diamine has a molecular weight of 297.72 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-(4-fluorophenoxy)-4-N-propyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 90175511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).