3-N-(4-phenoxyphenyl)-5-(trifluoromethyl)pyridine-2,3-diamine

C18H14F3N3O — CID 28847148

IUPAC3-N-(4-phenoxyphenyl)-5-(trifluoromethyl)pyridine-2,3-diamine
SMILESNc1ncc(C(F)(F)F)cc1Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H14F3N3O/c19-18(20,21)12-10-16(17(22)23-11-12)24-13-6-8-15(9-7-13)25-14-4-2-1-3-5-14/h1-11,24H,(H2,22,23)
InChIKeyVMWBJJAERMAFMT-UHFFFAOYSA-N
MW345.32 g/mol
LogP5.22
Rot. Bonds4

About 3-N-(4-phenoxyphenyl)-5-(trifluoromethyl)pyridine-2,3-diamine

3-N-(4-phenoxyphenyl)-5-(trifluoromethyl)pyridine-2,3-diamine (PubChem CID 28847148) has the molecular formula C18H14F3N3O and a molecular weight of 345.32 g/mol. Its IUPAC name is 3-N-(4-phenoxyphenyl)-5-(trifluoromethyl)pyridine-2,3-diamine.

Molecular Properties

Compound Name3-N-(4-phenoxyphenyl)-5-(trifluoromethyl)pyridine-2,3-diamine
PubChem CID28847148
Molecular FormulaC18H14F3N3O
Molecular Weight345.32 g/mol
Exact Mass345.11
IUPAC Name3-N-(4-phenoxyphenyl)-5-(trifluoromethyl)pyridine-2,3-diamine
SMILESNc1ncc(C(F)(F)F)cc1Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H14F3N3O/c19-18(20,21)12-10-16(17(22)23-11-12)24-13-6-8-15(9-7-13)25-14-4-2-1-3-5-14/h1-11,24H,(H2,22,23)
InChIKeyVMWBJJAERMAFMT-UHFFFAOYSA-N
XLogP5.22
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.32
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-(4-phenoxyphenyl)-5-(trifluoromethyl)pyridine-2,3-diamine?
The IUPAC name of 3-N-(4-phenoxyphenyl)-5-(trifluoromethyl)pyridine-2,3-diamine (CID 28847148) is 3-N-(4-phenoxyphenyl)-5-(trifluoromethyl)pyridine-2,3-diamine.
What is the SMILES notation for 3-N-(4-phenoxyphenyl)-5-(trifluoromethyl)pyridine-2,3-diamine?
The canonical SMILES for 3-N-(4-phenoxyphenyl)-5-(trifluoromethyl)pyridine-2,3-diamine is Nc1ncc(C(F)(F)F)cc1Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-N-(4-phenoxyphenyl)-5-(trifluoromethyl)pyridine-2,3-diamine?
The InChIKey is VMWBJJAERMAFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O/c19-18(20,21)12-10-16(17(22)23-11-12)24-13-6-8-15(9-7-13)25-14-4-2-1-3-5-14/h1-11,24H,(H2,22,23).
What are the key properties of 3-N-(4-phenoxyphenyl)-5-(trifluoromethyl)pyridine-2,3-diamine?
3-N-(4-phenoxyphenyl)-5-(trifluoromethyl)pyridine-2,3-diamine has a molecular weight of 345.32 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-phenoxyphenyl)-5-(trifluoromethyl)pyridine-2,3-diamine is sourced from PubChem (CID 28847148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).