3,5-dichloro-N-[1-(2-fluoro-4-methoxyphenyl)ethylideneamino]pyridin-4-amine

C14H12Cl2FN3O — CID 3319186

IUPAC3,5-dichloro-N-[1-(2-fluoro-4-methoxyphenyl)ethylideneamino]pyridin-4-amine
SMILESCOc1ccc(C(C)=NNc2c(Cl)cncc2Cl)c(F)c1
InChIInChI=1S/C14H12Cl2FN3O/c1-8(10-4-3-9(21-2)5-13(10)17)19-20-14-11(15)6-18-7-12(14)16/h3-7H,1-2H3,(H,18,20)
InChIKeyJYCAVSICWVSWTN-UHFFFAOYSA-N
MW328.17 g/mol
LogP4.37
Rot. Bonds4

About 3,5-dichloro-N-[1-(2-fluoro-4-methoxyphenyl)ethylideneamino]pyridin-4-amine

3,5-dichloro-N-[1-(2-fluoro-4-methoxyphenyl)ethylideneamino]pyridin-4-amine (PubChem CID 3319186) has the molecular formula C14H12Cl2FN3O and a molecular weight of 328.17 g/mol. Its IUPAC name is 3,5-dichloro-N-[1-(2-fluoro-4-methoxyphenyl)ethylideneamino]pyridin-4-amine.

Molecular Properties

Compound Name3,5-dichloro-N-[1-(2-fluoro-4-methoxyphenyl)ethylideneamino]pyridin-4-amine
PubChem CID3319186
Molecular FormulaC14H12Cl2FN3O
Molecular Weight328.17 g/mol
Exact Mass327.03
IUPAC Name3,5-dichloro-N-[1-(2-fluoro-4-methoxyphenyl)ethylideneamino]pyridin-4-amine
SMILESCOc1ccc(C(C)=NNc2c(Cl)cncc2Cl)c(F)c1
InChIInChI=1S/C14H12Cl2FN3O/c1-8(10-4-3-9(21-2)5-13(10)17)19-20-14-11(15)6-18-7-12(14)16/h3-7H,1-2H3,(H,18,20)
InChIKeyJYCAVSICWVSWTN-UHFFFAOYSA-N
XLogP4.37
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[1-(2-fluoro-4-methoxyphenyl)ethylideneamino]pyridin-4-amine?
The IUPAC name of 3,5-dichloro-N-[1-(2-fluoro-4-methoxyphenyl)ethylideneamino]pyridin-4-amine (CID 3319186) is 3,5-dichloro-N-[1-(2-fluoro-4-methoxyphenyl)ethylideneamino]pyridin-4-amine.
What is the SMILES notation for 3,5-dichloro-N-[1-(2-fluoro-4-methoxyphenyl)ethylideneamino]pyridin-4-amine?
The canonical SMILES for 3,5-dichloro-N-[1-(2-fluoro-4-methoxyphenyl)ethylideneamino]pyridin-4-amine is COc1ccc(C(C)=NNc2c(Cl)cncc2Cl)c(F)c1.
What is the InChIKey of 3,5-dichloro-N-[1-(2-fluoro-4-methoxyphenyl)ethylideneamino]pyridin-4-amine?
The InChIKey is JYCAVSICWVSWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2FN3O/c1-8(10-4-3-9(21-2)5-13(10)17)19-20-14-11(15)6-18-7-12(14)16/h3-7H,1-2H3,(H,18,20).
What are the key properties of 3,5-dichloro-N-[1-(2-fluoro-4-methoxyphenyl)ethylideneamino]pyridin-4-amine?
3,5-dichloro-N-[1-(2-fluoro-4-methoxyphenyl)ethylideneamino]pyridin-4-amine has a molecular weight of 328.17 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[1-(2-fluoro-4-methoxyphenyl)ethylideneamino]pyridin-4-amine is sourced from PubChem (CID 3319186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).