4-(4-chlorophenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine

C18H12ClF4N3O — CID 19966997

IUPAC4-(4-chlorophenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine
SMILESFC(F)C(F)(F)Oc1cccc(Nc2nccc(-c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C18H12ClF4N3O/c19-12-6-4-11(5-7-12)15-8-9-24-17(26-15)25-13-2-1-3-14(10-13)27-18(22,23)16(20)21/h1-10,16H,(H,24,25,26)
InChIKeyYWEZKJXXUFLVIU-UHFFFAOYSA-N
MW397.76 g/mol
LogP5.78
Rot. Bonds6

About 4-(4-chlorophenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine

4-(4-chlorophenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine (PubChem CID 19966997) has the molecular formula C18H12ClF4N3O and a molecular weight of 397.76 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine
PubChem CID19966997
Molecular FormulaC18H12ClF4N3O
Molecular Weight397.76 g/mol
Exact Mass397.06
IUPAC Name4-(4-chlorophenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine
SMILESFC(F)C(F)(F)Oc1cccc(Nc2nccc(-c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C18H12ClF4N3O/c19-12-6-4-11(5-7-12)15-8-9-24-17(26-15)25-13-2-1-3-14(10-13)27-18(22,23)16(20)21/h1-10,16H,(H,24,25,26)
InChIKeyYWEZKJXXUFLVIU-UHFFFAOYSA-N
XLogP5.78
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.76
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(4-chlorophenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine (CID 19966997) is 4-(4-chlorophenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine is FC(F)C(F)(F)Oc1cccc(Nc2nccc(-c3ccc(Cl)cc3)n2)c1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine?
The InChIKey is YWEZKJXXUFLVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF4N3O/c19-12-6-4-11(5-7-12)15-8-9-24-17(26-15)25-13-2-1-3-14(10-13)27-18(22,23)16(20)21/h1-10,16H,(H,24,25,26).
What are the key properties of 4-(4-chlorophenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine?
4-(4-chlorophenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine has a molecular weight of 397.76 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 19966997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).