1-(3-chlorophenyl)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-2H-1,3,5-triazine-4,6-diamine

C22H17ClF3N5O — CID 11282588

IUPAC1-(3-chlorophenyl)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-2H-1,3,5-triazine-4,6-diamine
SMILESNC1=NC(c2cccc(Oc3cccc(C(F)(F)F)c3)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIInChI=1S/C22H17ClF3N5O/c23-15-6-3-7-16(12-15)31-19(29-20(27)30-21(31)28)13-4-1-8-17(10-13)32-18-9-2-5-14(11-18)22(24,25)26/h1-12,19H,(H4,27,28,29,30)
InChIKeyNQOAVWUDLYOSJF-UHFFFAOYSA-N
MW459.86 g/mol
LogP5.30
Rot. Bonds4

About 1-(3-chlorophenyl)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-2H-1,3,5-triazine-4,6-diamine

1-(3-chlorophenyl)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-2H-1,3,5-triazine-4,6-diamine (PubChem CID 11282588) has the molecular formula C22H17ClF3N5O and a molecular weight of 459.86 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-2H-1,3,5-triazine-4,6-diamine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-2H-1,3,5-triazine-4,6-diamine
PubChem CID11282588
Molecular FormulaC22H17ClF3N5O
Molecular Weight459.86 g/mol
Exact Mass459.11
IUPAC Name1-(3-chlorophenyl)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-2H-1,3,5-triazine-4,6-diamine
SMILESNC1=NC(c2cccc(Oc3cccc(C(F)(F)F)c3)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIInChI=1S/C22H17ClF3N5O/c23-15-6-3-7-16(12-15)31-19(29-20(27)30-21(31)28)13-4-1-8-17(10-13)32-18-9-2-5-14(11-18)22(24,25)26/h1-12,19H,(H4,27,28,29,30)
InChIKeyNQOAVWUDLYOSJF-UHFFFAOYSA-N
XLogP5.30
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.86
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-2H-1,3,5-triazine-4,6-diamine?
The IUPAC name of 1-(3-chlorophenyl)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-2H-1,3,5-triazine-4,6-diamine (CID 11282588) is 1-(3-chlorophenyl)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-2H-1,3,5-triazine-4,6-diamine.
What is the SMILES notation for 1-(3-chlorophenyl)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-2H-1,3,5-triazine-4,6-diamine?
The canonical SMILES for 1-(3-chlorophenyl)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-2H-1,3,5-triazine-4,6-diamine is NC1=NC(c2cccc(Oc3cccc(C(F)(F)F)c3)c2)N(c2cccc(Cl)c2)C(N)=N1.
What is the InChIKey of 1-(3-chlorophenyl)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-2H-1,3,5-triazine-4,6-diamine?
The InChIKey is NQOAVWUDLYOSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5O/c23-15-6-3-7-16(12-15)31-19(29-20(27)30-21(31)28)13-4-1-8-17(10-13)32-18-9-2-5-14(11-18)22(24,25)26/h1-12,19H,(H4,27,28,29,30).
What are the key properties of 1-(3-chlorophenyl)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-2H-1,3,5-triazine-4,6-diamine?
1-(3-chlorophenyl)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-2H-1,3,5-triazine-4,6-diamine has a molecular weight of 459.86 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-2H-1,3,5-triazine-4,6-diamine is sourced from PubChem (CID 11282588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).