4-(3-chloro-4-fluorophenoxy)-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine

C18H13ClF4N4O2 — CID 58040170

IUPAC4-(3-chloro-4-fluorophenoxy)-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCCOc1nc(Nc2cccc(C(F)(F)F)c2)nc(Oc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C18H13ClF4N4O2/c1-2-28-16-25-15(24-11-5-3-4-10(8-11)18(21,22)23)26-17(27-16)29-12-6-7-14(20)13(19)9-12/h3-9H,2H2,1H3,(H,24,25,26,27)
InChIKeyKEYQGWBTBBSKMQ-UHFFFAOYSA-N
MW428.77 g/mol
LogP5.62
Rot. Bonds6

About 4-(3-chloro-4-fluorophenoxy)-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine

4-(3-chloro-4-fluorophenoxy)-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 58040170) has the molecular formula C18H13ClF4N4O2 and a molecular weight of 428.77 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenoxy)-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenoxy)-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
PubChem CID58040170
Molecular FormulaC18H13ClF4N4O2
Molecular Weight428.77 g/mol
Exact Mass428.07
IUPAC Name4-(3-chloro-4-fluorophenoxy)-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCCOc1nc(Nc2cccc(C(F)(F)F)c2)nc(Oc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C18H13ClF4N4O2/c1-2-28-16-25-15(24-11-5-3-4-10(8-11)18(21,22)23)26-17(27-16)29-12-6-7-14(20)13(19)9-12/h3-9H,2H2,1H3,(H,24,25,26,27)
InChIKeyKEYQGWBTBBSKMQ-UHFFFAOYSA-N
XLogP5.62
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.77
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenoxy)-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-(3-chloro-4-fluorophenoxy)-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (CID 58040170) is 4-(3-chloro-4-fluorophenoxy)-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(3-chloro-4-fluorophenoxy)-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(3-chloro-4-fluorophenoxy)-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is CCOc1nc(Nc2cccc(C(F)(F)F)c2)nc(Oc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 4-(3-chloro-4-fluorophenoxy)-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is KEYQGWBTBBSKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF4N4O2/c1-2-28-16-25-15(24-11-5-3-4-10(8-11)18(21,22)23)26-17(27-16)29-12-6-7-14(20)13(19)9-12/h3-9H,2H2,1H3,(H,24,25,26,27).
What are the key properties of 4-(3-chloro-4-fluorophenoxy)-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
4-(3-chloro-4-fluorophenoxy)-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 428.77 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenoxy)-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 58040170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).