1-[3-(3,4-difluorophenoxy)propyl]-2-phenyl-2H-1,3,5-triazine-4,6-diamine;hydrochloride

C18H20ClF2N5O — CID 50939897

IUPAC1-[3-(3,4-difluorophenoxy)propyl]-2-phenyl-2H-1,3,5-triazine-4,6-diamine;hydrochloride
SMILESCl.NC1=NC(c2ccccc2)N(CCCOc2ccc(F)c(F)c2)C(N)=N1
InChIInChI=1S/C18H19F2N5O.ClH/c19-14-8-7-13(11-15(14)20)26-10-4-9-25-16(12-5-2-1-3-6-12)23-17(21)24-18(25)22;/h1-3,5-8,11,16H,4,9-10H2,(H4,21,22,23,24);1H
InChIKeyPHXMRNQKGXSGAX-UHFFFAOYSA-N
MW395.84 g/mol
LogP2.80
Rot. Bonds6

About 1-[3-(3,4-difluorophenoxy)propyl]-2-phenyl-2H-1,3,5-triazine-4,6-diamine;hydrochloride

1-[3-(3,4-difluorophenoxy)propyl]-2-phenyl-2H-1,3,5-triazine-4,6-diamine;hydrochloride (PubChem CID 50939897) has the molecular formula C18H20ClF2N5O and a molecular weight of 395.84 g/mol. Its IUPAC name is 1-[3-(3,4-difluorophenoxy)propyl]-2-phenyl-2H-1,3,5-triazine-4,6-diamine;hydrochloride.

Molecular Properties

Compound Name1-[3-(3,4-difluorophenoxy)propyl]-2-phenyl-2H-1,3,5-triazine-4,6-diamine;hydrochloride
PubChem CID50939897
Molecular FormulaC18H20ClF2N5O
Molecular Weight395.84 g/mol
Exact Mass395.13
IUPAC Name1-[3-(3,4-difluorophenoxy)propyl]-2-phenyl-2H-1,3,5-triazine-4,6-diamine;hydrochloride
SMILESCl.NC1=NC(c2ccccc2)N(CCCOc2ccc(F)c(F)c2)C(N)=N1
InChIInChI=1S/C18H19F2N5O.ClH/c19-14-8-7-13(11-15(14)20)26-10-4-9-25-16(12-5-2-1-3-6-12)23-17(21)24-18(25)22;/h1-3,5-8,11,16H,4,9-10H2,(H4,21,22,23,24);1H
InChIKeyPHXMRNQKGXSGAX-UHFFFAOYSA-N
XLogP2.80
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3,4-difluorophenoxy)propyl]-2-phenyl-2H-1,3,5-triazine-4,6-diamine;hydrochloride?
The IUPAC name of 1-[3-(3,4-difluorophenoxy)propyl]-2-phenyl-2H-1,3,5-triazine-4,6-diamine;hydrochloride (CID 50939897) is 1-[3-(3,4-difluorophenoxy)propyl]-2-phenyl-2H-1,3,5-triazine-4,6-diamine;hydrochloride.
What is the SMILES notation for 1-[3-(3,4-difluorophenoxy)propyl]-2-phenyl-2H-1,3,5-triazine-4,6-diamine;hydrochloride?
The canonical SMILES for 1-[3-(3,4-difluorophenoxy)propyl]-2-phenyl-2H-1,3,5-triazine-4,6-diamine;hydrochloride is Cl.NC1=NC(c2ccccc2)N(CCCOc2ccc(F)c(F)c2)C(N)=N1.
What is the InChIKey of 1-[3-(3,4-difluorophenoxy)propyl]-2-phenyl-2H-1,3,5-triazine-4,6-diamine;hydrochloride?
The InChIKey is PHXMRNQKGXSGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O.ClH/c19-14-8-7-13(11-15(14)20)26-10-4-9-25-16(12-5-2-1-3-6-12)23-17(21)24-18(25)22;/h1-3,5-8,11,16H,4,9-10H2,(H4,21,22,23,24);1H.
What are the key properties of 1-[3-(3,4-difluorophenoxy)propyl]-2-phenyl-2H-1,3,5-triazine-4,6-diamine;hydrochloride?
1-[3-(3,4-difluorophenoxy)propyl]-2-phenyl-2H-1,3,5-triazine-4,6-diamine;hydrochloride has a molecular weight of 395.84 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-difluorophenoxy)propyl]-2-phenyl-2H-1,3,5-triazine-4,6-diamine;hydrochloride is sourced from PubChem (CID 50939897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).