ethyl 4-(2-chloro-4,6-difluoroanilino)pyridine-3-carboxylate

C14H11ClF2N2O2 — CID 90747530

IUPACethyl 4-(2-chloro-4,6-difluoroanilino)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnccc1Nc1c(F)cc(F)cc1Cl
InChIInChI=1S/C14H11ClF2N2O2/c1-2-21-14(20)9-7-18-4-3-12(9)19-13-10(15)5-8(16)6-11(13)17/h3-7H,2H2,1H3,(H,18,19)
InChIKeyKABNFUDWBQIVRB-UHFFFAOYSA-N
MW312.70 g/mol
LogP3.93
Rot. Bonds4

About ethyl 4-(2-chloro-4,6-difluoroanilino)pyridine-3-carboxylate

ethyl 4-(2-chloro-4,6-difluoroanilino)pyridine-3-carboxylate (PubChem CID 90747530) has the molecular formula C14H11ClF2N2O2 and a molecular weight of 312.70 g/mol. Its IUPAC name is ethyl 4-(2-chloro-4,6-difluoroanilino)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-4,6-difluoroanilino)pyridine-3-carboxylate
PubChem CID90747530
Molecular FormulaC14H11ClF2N2O2
Molecular Weight312.70 g/mol
Exact Mass312.05
IUPAC Nameethyl 4-(2-chloro-4,6-difluoroanilino)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnccc1Nc1c(F)cc(F)cc1Cl
InChIInChI=1S/C14H11ClF2N2O2/c1-2-21-14(20)9-7-18-4-3-12(9)19-13-10(15)5-8(16)6-11(13)17/h3-7H,2H2,1H3,(H,18,19)
InChIKeyKABNFUDWBQIVRB-UHFFFAOYSA-N
XLogP3.93
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.70
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-4,6-difluoroanilino)pyridine-3-carboxylate?
The IUPAC name of ethyl 4-(2-chloro-4,6-difluoroanilino)pyridine-3-carboxylate (CID 90747530) is ethyl 4-(2-chloro-4,6-difluoroanilino)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-chloro-4,6-difluoroanilino)pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(2-chloro-4,6-difluoroanilino)pyridine-3-carboxylate is CCOC(=O)c1cnccc1Nc1c(F)cc(F)cc1Cl.
What is the InChIKey of ethyl 4-(2-chloro-4,6-difluoroanilino)pyridine-3-carboxylate?
The InChIKey is KABNFUDWBQIVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2N2O2/c1-2-21-14(20)9-7-18-4-3-12(9)19-13-10(15)5-8(16)6-11(13)17/h3-7H,2H2,1H3,(H,18,19).
What are the key properties of ethyl 4-(2-chloro-4,6-difluoroanilino)pyridine-3-carboxylate?
ethyl 4-(2-chloro-4,6-difluoroanilino)pyridine-3-carboxylate has a molecular weight of 312.70 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-4,6-difluoroanilino)pyridine-3-carboxylate is sourced from PubChem (CID 90747530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).