1-[3-(2-chloro-4-fluorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide

C14H20BrClFN5O2 — CID 162664347

IUPAC1-[3-(2-chloro-4-fluorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
SMILESBr.CC1(C)N=C(N)N=C(N)N1OCCCOc1ccc(F)cc1Cl
InChIInChI=1S/C14H19ClFN5O2.BrH/c1-14(2)20-12(17)19-13(18)21(14)23-7-3-6-22-11-5-4-9(16)8-10(11)15;/h4-5,8H,3,6-7H2,1-2H3,(H4,17,18,19,20);1H
InChIKeyRQHFSJSTOJJUHE-UHFFFAOYSA-N
MW424.70 g/mol
LogP2.44
Rot. Bonds6

About 1-[3-(2-chloro-4-fluorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide

1-[3-(2-chloro-4-fluorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide (PubChem CID 162664347) has the molecular formula C14H20BrClFN5O2 and a molecular weight of 424.70 g/mol. Its IUPAC name is 1-[3-(2-chloro-4-fluorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide.

Molecular Properties

Compound Name1-[3-(2-chloro-4-fluorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
PubChem CID162664347
Molecular FormulaC14H20BrClFN5O2
Molecular Weight424.70 g/mol
Exact Mass423.05
IUPAC Name1-[3-(2-chloro-4-fluorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
SMILESBr.CC1(C)N=C(N)N=C(N)N1OCCCOc1ccc(F)cc1Cl
InChIInChI=1S/C14H19ClFN5O2.BrH/c1-14(2)20-12(17)19-13(18)21(14)23-7-3-6-22-11-5-4-9(16)8-10(11)15;/h4-5,8H,3,6-7H2,1-2H3,(H4,17,18,19,20);1H
InChIKeyRQHFSJSTOJJUHE-UHFFFAOYSA-N
XLogP2.44
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.70
LogP ≤ 52.44
H-Bond Donors ≤ 52
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 1-[3-(2-chloro-4-fluorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
The IUPAC name of 1-[3-(2-chloro-4-fluorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide (CID 162664347) is 1-[3-(2-chloro-4-fluorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide.
What is the SMILES notation for 1-[3-(2-chloro-4-fluorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
The canonical SMILES for 1-[3-(2-chloro-4-fluorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide is Br.CC1(C)N=C(N)N=C(N)N1OCCCOc1ccc(F)cc1Cl.
What is the InChIKey of 1-[3-(2-chloro-4-fluorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
The InChIKey is RQHFSJSTOJJUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFN5O2.BrH/c1-14(2)20-12(17)19-13(18)21(14)23-7-3-6-22-11-5-4-9(16)8-10(11)15;/h4-5,8H,3,6-7H2,1-2H3,(H4,17,18,19,20);1H.
What are the key properties of 1-[3-(2-chloro-4-fluorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
1-[3-(2-chloro-4-fluorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide has a molecular weight of 424.70 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloro-4-fluorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide is sourced from PubChem (CID 162664347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).