4-[3-chloro-4-(1,1-difluorobut-2-enoxy)phenyl]pyridine-2-carboxylic acid

C16H12ClF2NO3 — CID 123804093

IUPAC4-[3-chloro-4-(1,1-difluorobut-2-enoxy)phenyl]pyridine-2-carboxylic acid
SMILESCC=CC(F)(F)Oc1ccc(-c2ccnc(C(=O)O)c2)cc1Cl
InChIInChI=1S/C16H12ClF2NO3/c1-2-6-16(18,19)23-14-4-3-10(8-12(14)17)11-5-7-20-13(9-11)15(21)22/h2-9H,1H3,(H,21,22)
InChIKeyYJTIBTAPEVIKCI-UHFFFAOYSA-N
MW339.73 g/mol
LogP4.65
Rot. Bonds5

About 4-[3-chloro-4-(1,1-difluorobut-2-enoxy)phenyl]pyridine-2-carboxylic acid

4-[3-chloro-4-(1,1-difluorobut-2-enoxy)phenyl]pyridine-2-carboxylic acid (PubChem CID 123804093) has the molecular formula C16H12ClF2NO3 and a molecular weight of 339.73 g/mol. Its IUPAC name is 4-[3-chloro-4-(1,1-difluorobut-2-enoxy)phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-chloro-4-(1,1-difluorobut-2-enoxy)phenyl]pyridine-2-carboxylic acid
PubChem CID123804093
Molecular FormulaC16H12ClF2NO3
Molecular Weight339.73 g/mol
Exact Mass339.05
IUPAC Name4-[3-chloro-4-(1,1-difluorobut-2-enoxy)phenyl]pyridine-2-carboxylic acid
SMILESCC=CC(F)(F)Oc1ccc(-c2ccnc(C(=O)O)c2)cc1Cl
InChIInChI=1S/C16H12ClF2NO3/c1-2-6-16(18,19)23-14-4-3-10(8-12(14)17)11-5-7-20-13(9-11)15(21)22/h2-9H,1H3,(H,21,22)
InChIKeyYJTIBTAPEVIKCI-UHFFFAOYSA-N
XLogP4.65
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.73
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(1,1-difluorobut-2-enoxy)phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[3-chloro-4-(1,1-difluorobut-2-enoxy)phenyl]pyridine-2-carboxylic acid (CID 123804093) is 4-[3-chloro-4-(1,1-difluorobut-2-enoxy)phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[3-chloro-4-(1,1-difluorobut-2-enoxy)phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[3-chloro-4-(1,1-difluorobut-2-enoxy)phenyl]pyridine-2-carboxylic acid is CC=CC(F)(F)Oc1ccc(-c2ccnc(C(=O)O)c2)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-(1,1-difluorobut-2-enoxy)phenyl]pyridine-2-carboxylic acid?
The InChIKey is YJTIBTAPEVIKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2NO3/c1-2-6-16(18,19)23-14-4-3-10(8-12(14)17)11-5-7-20-13(9-11)15(21)22/h2-9H,1H3,(H,21,22).
What are the key properties of 4-[3-chloro-4-(1,1-difluorobut-2-enoxy)phenyl]pyridine-2-carboxylic acid?
4-[3-chloro-4-(1,1-difluorobut-2-enoxy)phenyl]pyridine-2-carboxylic acid has a molecular weight of 339.73 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(1,1-difluorobut-2-enoxy)phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 123804093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).