4-chloro-N-[(4-fluorophenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine

C12H9ClF4N4O — CID 58039529

IUPAC4-chloro-N-[(4-fluorophenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
SMILESFc1ccc(CNc2nc(Cl)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C12H9ClF4N4O/c13-9-19-10(18-5-7-1-3-8(14)4-2-7)21-11(20-9)22-6-12(15,16)17/h1-4H,5-6H2,(H,18,19,20,21)
InChIKeyNCVDHQYIUHESNL-UHFFFAOYSA-N
MW336.68 g/mol
LogP3.22
Rot. Bonds5

About 4-chloro-N-[(4-fluorophenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine

4-chloro-N-[(4-fluorophenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine (PubChem CID 58039529) has the molecular formula C12H9ClF4N4O and a molecular weight of 336.68 g/mol. Its IUPAC name is 4-chloro-N-[(4-fluorophenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N-[(4-fluorophenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
PubChem CID58039529
Molecular FormulaC12H9ClF4N4O
Molecular Weight336.68 g/mol
Exact Mass336.04
IUPAC Name4-chloro-N-[(4-fluorophenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
SMILESFc1ccc(CNc2nc(Cl)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C12H9ClF4N4O/c13-9-19-10(18-5-7-1-3-8(14)4-2-7)21-11(20-9)22-6-12(15,16)17/h1-4H,5-6H2,(H,18,19,20,21)
InChIKeyNCVDHQYIUHESNL-UHFFFAOYSA-N
XLogP3.22
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.68
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-fluorophenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N-[(4-fluorophenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine (CID 58039529) is 4-chloro-N-[(4-fluorophenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N-[(4-fluorophenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N-[(4-fluorophenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine is Fc1ccc(CNc2nc(Cl)nc(OCC(F)(F)F)n2)cc1.
What is the InChIKey of 4-chloro-N-[(4-fluorophenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine?
The InChIKey is NCVDHQYIUHESNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF4N4O/c13-9-19-10(18-5-7-1-3-8(14)4-2-7)21-11(20-9)22-6-12(15,16)17/h1-4H,5-6H2,(H,18,19,20,21).
What are the key properties of 4-chloro-N-[(4-fluorophenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine?
4-chloro-N-[(4-fluorophenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine has a molecular weight of 336.68 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-fluorophenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine is sourced from PubChem (CID 58039529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).