(2,4-difluorophenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate

C14H8F5NO2 — CID 2795965

IUPAC(2,4-difluorophenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCc1nc(C(F)(F)F)ccc1C(=O)Oc1ccc(F)cc1F
InChIInChI=1S/C14H8F5NO2/c1-7-9(3-5-12(20-7)14(17,18)19)13(21)22-11-4-2-8(15)6-10(11)16/h2-6H,1H3
InChIKeySPHGFVQFIURNSG-UHFFFAOYSA-N
MW317.21 g/mol
LogP3.91
Rot. Bonds2

About (2,4-difluorophenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate

(2,4-difluorophenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 2795965) has the molecular formula C14H8F5NO2 and a molecular weight of 317.21 g/mol. Its IUPAC name is (2,4-difluorophenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name(2,4-difluorophenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID2795965
Molecular FormulaC14H8F5NO2
Molecular Weight317.21 g/mol
Exact Mass317.05
IUPAC Name(2,4-difluorophenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCc1nc(C(F)(F)F)ccc1C(=O)Oc1ccc(F)cc1F
InChIInChI=1S/C14H8F5NO2/c1-7-9(3-5-12(20-7)14(17,18)19)13(21)22-11-4-2-8(15)6-10(11)16/h2-6H,1H3
InChIKeySPHGFVQFIURNSG-UHFFFAOYSA-N
XLogP3.91
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of (2,4-difluorophenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate (CID 2795965) is (2,4-difluorophenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for (2,4-difluorophenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for (2,4-difluorophenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate is Cc1nc(C(F)(F)F)ccc1C(=O)Oc1ccc(F)cc1F.
What is the InChIKey of (2,4-difluorophenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is SPHGFVQFIURNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F5NO2/c1-7-9(3-5-12(20-7)14(17,18)19)13(21)22-11-4-2-8(15)6-10(11)16/h2-6H,1H3.
What are the key properties of (2,4-difluorophenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate?
(2,4-difluorophenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 317.21 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 2795965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).