N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-thiophen-3-ylpyrimidin-2-amine

C16H11F4N3OS — CID 19431956

IUPACN-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-thiophen-3-ylpyrimidin-2-amine
SMILESFC(F)C(F)(F)Oc1cccc(Nc2nccc(-c3ccsc3)n2)c1
InChIInChI=1S/C16H11F4N3OS/c17-14(18)16(19,20)24-12-3-1-2-11(8-12)22-15-21-6-4-13(23-15)10-5-7-25-9-10/h1-9,14H,(H,21,22,23)
InChIKeyHDYQURRSTNGEEY-UHFFFAOYSA-N
MW369.34 g/mol
LogP5.19
Rot. Bonds6

About N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-thiophen-3-ylpyrimidin-2-amine

N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-thiophen-3-ylpyrimidin-2-amine (PubChem CID 19431956) has the molecular formula C16H11F4N3OS and a molecular weight of 369.34 g/mol. Its IUPAC name is N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-thiophen-3-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-thiophen-3-ylpyrimidin-2-amine
PubChem CID19431956
Molecular FormulaC16H11F4N3OS
Molecular Weight369.34 g/mol
Exact Mass369.06
IUPAC NameN-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-thiophen-3-ylpyrimidin-2-amine
SMILESFC(F)C(F)(F)Oc1cccc(Nc2nccc(-c3ccsc3)n2)c1
InChIInChI=1S/C16H11F4N3OS/c17-14(18)16(19,20)24-12-3-1-2-11(8-12)22-15-21-6-4-13(23-15)10-5-7-25-9-10/h1-9,14H,(H,21,22,23)
InChIKeyHDYQURRSTNGEEY-UHFFFAOYSA-N
XLogP5.19
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.34
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-thiophen-3-ylpyrimidin-2-amine?
The IUPAC name of N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-thiophen-3-ylpyrimidin-2-amine (CID 19431956) is N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-thiophen-3-ylpyrimidin-2-amine.
What is the SMILES notation for N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-thiophen-3-ylpyrimidin-2-amine?
The canonical SMILES for N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-thiophen-3-ylpyrimidin-2-amine is FC(F)C(F)(F)Oc1cccc(Nc2nccc(-c3ccsc3)n2)c1.
What is the InChIKey of N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-thiophen-3-ylpyrimidin-2-amine?
The InChIKey is HDYQURRSTNGEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4N3OS/c17-14(18)16(19,20)24-12-3-1-2-11(8-12)22-15-21-6-4-13(23-15)10-5-7-25-9-10/h1-9,14H,(H,21,22,23).
What are the key properties of N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-thiophen-3-ylpyrimidin-2-amine?
N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-thiophen-3-ylpyrimidin-2-amine has a molecular weight of 369.34 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-thiophen-3-ylpyrimidin-2-amine is sourced from PubChem (CID 19431956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).