(3,4-dimethylphenyl) 2,6-dichloro-5-fluoropyridine-3-carboxylate

C14H10Cl2FNO2 — CID 850273

IUPAC(3,4-dimethylphenyl) 2,6-dichloro-5-fluoropyridine-3-carboxylate
SMILESCc1ccc(OC(=O)c2cc(F)c(Cl)nc2Cl)cc1C
InChIInChI=1S/C14H10Cl2FNO2/c1-7-3-4-9(5-8(7)2)20-14(19)10-6-11(17)13(16)18-12(10)15/h3-6H,1-2H3
InChIKeyKTGVGJPOWTYBFT-UHFFFAOYSA-N
MW314.14 g/mol
LogP4.36
Rot. Bonds2

About (3,4-dimethylphenyl) 2,6-dichloro-5-fluoropyridine-3-carboxylate

(3,4-dimethylphenyl) 2,6-dichloro-5-fluoropyridine-3-carboxylate (PubChem CID 850273) has the molecular formula C14H10Cl2FNO2 and a molecular weight of 314.14 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 2,6-dichloro-5-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 2,6-dichloro-5-fluoropyridine-3-carboxylate
PubChem CID850273
Molecular FormulaC14H10Cl2FNO2
Molecular Weight314.14 g/mol
Exact Mass313.01
IUPAC Name(3,4-dimethylphenyl) 2,6-dichloro-5-fluoropyridine-3-carboxylate
SMILESCc1ccc(OC(=O)c2cc(F)c(Cl)nc2Cl)cc1C
InChIInChI=1S/C14H10Cl2FNO2/c1-7-3-4-9(5-8(7)2)20-14(19)10-6-11(17)13(16)18-12(10)15/h3-6H,1-2H3
InChIKeyKTGVGJPOWTYBFT-UHFFFAOYSA-N
XLogP4.36
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 2,6-dichloro-5-fluoropyridine-3-carboxylate?
The IUPAC name of (3,4-dimethylphenyl) 2,6-dichloro-5-fluoropyridine-3-carboxylate (CID 850273) is (3,4-dimethylphenyl) 2,6-dichloro-5-fluoropyridine-3-carboxylate.
What is the SMILES notation for (3,4-dimethylphenyl) 2,6-dichloro-5-fluoropyridine-3-carboxylate?
The canonical SMILES for (3,4-dimethylphenyl) 2,6-dichloro-5-fluoropyridine-3-carboxylate is Cc1ccc(OC(=O)c2cc(F)c(Cl)nc2Cl)cc1C.
What is the InChIKey of (3,4-dimethylphenyl) 2,6-dichloro-5-fluoropyridine-3-carboxylate?
The InChIKey is KTGVGJPOWTYBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2FNO2/c1-7-3-4-9(5-8(7)2)20-14(19)10-6-11(17)13(16)18-12(10)15/h3-6H,1-2H3.
What are the key properties of (3,4-dimethylphenyl) 2,6-dichloro-5-fluoropyridine-3-carboxylate?
(3,4-dimethylphenyl) 2,6-dichloro-5-fluoropyridine-3-carboxylate has a molecular weight of 314.14 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 2,6-dichloro-5-fluoropyridine-3-carboxylate is sourced from PubChem (CID 850273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).