3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(dimethylamino)phenyl]pyridin-2-amine

C21H20Cl2FN3O — CID 21110793

IUPAC3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(dimethylamino)phenyl]pyridin-2-amine
SMILESCC(Oc1cc(-c2ccc(N(C)C)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C21H20Cl2FN3O/c1-12(19-16(22)8-9-17(24)20(19)23)28-18-10-14(11-26-21(18)25)13-4-6-15(7-5-13)27(2)3/h4-12H,1-3H3,(H2,25,26)
InChIKeyMSCKWFZVEIWVEY-UHFFFAOYSA-N
MW420.32 g/mol
LogP5.98
Rot. Bonds5

About 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(dimethylamino)phenyl]pyridin-2-amine

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(dimethylamino)phenyl]pyridin-2-amine (PubChem CID 21110793) has the molecular formula C21H20Cl2FN3O and a molecular weight of 420.32 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(dimethylamino)phenyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(dimethylamino)phenyl]pyridin-2-amine
PubChem CID21110793
Molecular FormulaC21H20Cl2FN3O
Molecular Weight420.32 g/mol
Exact Mass419.10
IUPAC Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(dimethylamino)phenyl]pyridin-2-amine
SMILESCC(Oc1cc(-c2ccc(N(C)C)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C21H20Cl2FN3O/c1-12(19-16(22)8-9-17(24)20(19)23)28-18-10-14(11-26-21(18)25)13-4-6-15(7-5-13)27(2)3/h4-12H,1-3H3,(H2,25,26)
InChIKeyMSCKWFZVEIWVEY-UHFFFAOYSA-N
XLogP5.98
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.32
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(dimethylamino)phenyl]pyridin-2-amine?
The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(dimethylamino)phenyl]pyridin-2-amine (CID 21110793) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(dimethylamino)phenyl]pyridin-2-amine.
What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(dimethylamino)phenyl]pyridin-2-amine?
The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(dimethylamino)phenyl]pyridin-2-amine is CC(Oc1cc(-c2ccc(N(C)C)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(dimethylamino)phenyl]pyridin-2-amine?
The InChIKey is MSCKWFZVEIWVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2FN3O/c1-12(19-16(22)8-9-17(24)20(19)23)28-18-10-14(11-26-21(18)25)13-4-6-15(7-5-13)27(2)3/h4-12H,1-3H3,(H2,25,26).
What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(dimethylamino)phenyl]pyridin-2-amine?
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(dimethylamino)phenyl]pyridin-2-amine has a molecular weight of 420.32 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(dimethylamino)phenyl]pyridin-2-amine is sourced from PubChem (CID 21110793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).