methyl 4-(3-chloro-4-fluoroanilino)pyridine-2-carboxylate

C13H10ClFN2O2 — CID 66286426

IUPACmethyl 4-(3-chloro-4-fluoroanilino)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(Nc2ccc(F)c(Cl)c2)ccn1
InChIInChI=1S/C13H10ClFN2O2/c1-19-13(18)12-7-9(4-5-16-12)17-8-2-3-11(15)10(14)6-8/h2-7H,1H3,(H,16,17)
InChIKeyLYCHYPSRDVQHBL-UHFFFAOYSA-N
MW280.69 g/mol
LogP3.40
Rot. Bonds3

About methyl 4-(3-chloro-4-fluoroanilino)pyridine-2-carboxylate

methyl 4-(3-chloro-4-fluoroanilino)pyridine-2-carboxylate (PubChem CID 66286426) has the molecular formula C13H10ClFN2O2 and a molecular weight of 280.69 g/mol. Its IUPAC name is methyl 4-(3-chloro-4-fluoroanilino)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-chloro-4-fluoroanilino)pyridine-2-carboxylate
PubChem CID66286426
Molecular FormulaC13H10ClFN2O2
Molecular Weight280.69 g/mol
Exact Mass280.04
IUPAC Namemethyl 4-(3-chloro-4-fluoroanilino)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(Nc2ccc(F)c(Cl)c2)ccn1
InChIInChI=1S/C13H10ClFN2O2/c1-19-13(18)12-7-9(4-5-16-12)17-8-2-3-11(15)10(14)6-8/h2-7H,1H3,(H,16,17)
InChIKeyLYCHYPSRDVQHBL-UHFFFAOYSA-N
XLogP3.40
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.69
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chloro-4-fluoroanilino)pyridine-2-carboxylate?
The IUPAC name of methyl 4-(3-chloro-4-fluoroanilino)pyridine-2-carboxylate (CID 66286426) is methyl 4-(3-chloro-4-fluoroanilino)pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-(3-chloro-4-fluoroanilino)pyridine-2-carboxylate?
The canonical SMILES for methyl 4-(3-chloro-4-fluoroanilino)pyridine-2-carboxylate is COC(=O)c1cc(Nc2ccc(F)c(Cl)c2)ccn1.
What is the InChIKey of methyl 4-(3-chloro-4-fluoroanilino)pyridine-2-carboxylate?
The InChIKey is LYCHYPSRDVQHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O2/c1-19-13(18)12-7-9(4-5-16-12)17-8-2-3-11(15)10(14)6-8/h2-7H,1H3,(H,16,17).
What are the key properties of methyl 4-(3-chloro-4-fluoroanilino)pyridine-2-carboxylate?
methyl 4-(3-chloro-4-fluoroanilino)pyridine-2-carboxylate has a molecular weight of 280.69 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chloro-4-fluoroanilino)pyridine-2-carboxylate is sourced from PubChem (CID 66286426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).