3-fluoro-4-[4-(pyridin-3-ylmethylamino)phenoxy]aniline

C18H16FN3O — CID 22663893

IUPAC3-fluoro-4-[4-(pyridin-3-ylmethylamino)phenoxy]aniline
SMILESNc1ccc(Oc2ccc(NCc3cccnc3)cc2)c(F)c1
InChIInChI=1S/C18H16FN3O/c19-17-10-14(20)3-8-18(17)23-16-6-4-15(5-7-16)22-12-13-2-1-9-21-11-13/h1-11,22H,12,20H2
InChIKeyWQYPDEGAUZSLSM-UHFFFAOYSA-N
MW309.34 g/mol
LogP4.21
Rot. Bonds5

About 3-fluoro-4-[4-(pyridin-3-ylmethylamino)phenoxy]aniline

3-fluoro-4-[4-(pyridin-3-ylmethylamino)phenoxy]aniline (PubChem CID 22663893) has the molecular formula C18H16FN3O and a molecular weight of 309.34 g/mol. Its IUPAC name is 3-fluoro-4-[4-(pyridin-3-ylmethylamino)phenoxy]aniline.

Molecular Properties

Compound Name3-fluoro-4-[4-(pyridin-3-ylmethylamino)phenoxy]aniline
PubChem CID22663893
Molecular FormulaC18H16FN3O
Molecular Weight309.34 g/mol
Exact Mass309.13
IUPAC Name3-fluoro-4-[4-(pyridin-3-ylmethylamino)phenoxy]aniline
SMILESNc1ccc(Oc2ccc(NCc3cccnc3)cc2)c(F)c1
InChIInChI=1S/C18H16FN3O/c19-17-10-14(20)3-8-18(17)23-16-6-4-15(5-7-16)22-12-13-2-1-9-21-11-13/h1-11,22H,12,20H2
InChIKeyWQYPDEGAUZSLSM-UHFFFAOYSA-N
XLogP4.21
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-(pyridin-3-ylmethylamino)phenoxy]aniline?
The IUPAC name of 3-fluoro-4-[4-(pyridin-3-ylmethylamino)phenoxy]aniline (CID 22663893) is 3-fluoro-4-[4-(pyridin-3-ylmethylamino)phenoxy]aniline.
What is the SMILES notation for 3-fluoro-4-[4-(pyridin-3-ylmethylamino)phenoxy]aniline?
The canonical SMILES for 3-fluoro-4-[4-(pyridin-3-ylmethylamino)phenoxy]aniline is Nc1ccc(Oc2ccc(NCc3cccnc3)cc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[4-(pyridin-3-ylmethylamino)phenoxy]aniline?
The InChIKey is WQYPDEGAUZSLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O/c19-17-10-14(20)3-8-18(17)23-16-6-4-15(5-7-16)22-12-13-2-1-9-21-11-13/h1-11,22H,12,20H2.
What are the key properties of 3-fluoro-4-[4-(pyridin-3-ylmethylamino)phenoxy]aniline?
3-fluoro-4-[4-(pyridin-3-ylmethylamino)phenoxy]aniline has a molecular weight of 309.34 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-(pyridin-3-ylmethylamino)phenoxy]aniline is sourced from PubChem (CID 22663893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).