4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine

C16H10ClF4N5O — CID 23535954

IUPAC4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine
SMILESFC(F)C(F)(F)Oc1cccc(Nc2ncnc(-c3ccnc(Cl)c3)n2)c1
InChIInChI=1S/C16H10ClF4N5O/c17-12-6-9(4-5-22-12)13-23-8-24-15(26-13)25-10-2-1-3-11(7-10)27-16(20,21)14(18)19/h1-8,14H,(H,23,24,25,26)
InChIKeyMOCZFGMVOTVWBO-UHFFFAOYSA-N
MW399.74 g/mol
LogP4.57
Rot. Bonds6

About 4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine

4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine (PubChem CID 23535954) has the molecular formula C16H10ClF4N5O and a molecular weight of 399.74 g/mol. Its IUPAC name is 4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine
PubChem CID23535954
Molecular FormulaC16H10ClF4N5O
Molecular Weight399.74 g/mol
Exact Mass399.05
IUPAC Name4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine
SMILESFC(F)C(F)(F)Oc1cccc(Nc2ncnc(-c3ccnc(Cl)c3)n2)c1
InChIInChI=1S/C16H10ClF4N5O/c17-12-6-9(4-5-22-12)13-23-8-24-15(26-13)25-10-2-1-3-11(7-10)27-16(20,21)14(18)19/h1-8,14H,(H,23,24,25,26)
InChIKeyMOCZFGMVOTVWBO-UHFFFAOYSA-N
XLogP4.57
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.74
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine (CID 23535954) is 4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine is FC(F)C(F)(F)Oc1cccc(Nc2ncnc(-c3ccnc(Cl)c3)n2)c1.
What is the InChIKey of 4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is MOCZFGMVOTVWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF4N5O/c17-12-6-9(4-5-22-12)13-23-8-24-15(26-13)25-10-2-1-3-11(7-10)27-16(20,21)14(18)19/h1-8,14H,(H,23,24,25,26).
What are the key properties of 4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine?
4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 399.74 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 23535954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).