methyl 2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate

C28H20F6N2O4 — CID 159201755

IUPACmethyl 2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1-c1ccc(C(F)(F)F)cc1.COC(=O)c1cccnc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/2C14H10F3NO2/c2*1-20-13(19)11-3-2-8-18-12(11)9-4-6-10(7-5-9)14(15,16)17/h2*2-8H,1H3
InChIKeyKPJKVJMXBHFBIS-UHFFFAOYSA-N
MW562.47 g/mol
LogP7.11
Rot. Bonds4

About methyl 2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate

methyl 2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate (PubChem CID 159201755) has the molecular formula C28H20F6N2O4 and a molecular weight of 562.47 g/mol. Its IUPAC name is methyl 2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
PubChem CID159201755
Molecular FormulaC28H20F6N2O4
Molecular Weight562.47 g/mol
Exact Mass562.13
IUPAC Namemethyl 2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1-c1ccc(C(F)(F)F)cc1.COC(=O)c1cccnc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/2C14H10F3NO2/c2*1-20-13(19)11-3-2-8-18-12(11)9-4-6-10(7-5-9)14(15,16)17/h2*2-8H,1H3
InChIKeyKPJKVJMXBHFBIS-UHFFFAOYSA-N
XLogP7.11
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.47
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate (CID 159201755) is methyl 2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate is COC(=O)c1cccnc1-c1ccc(C(F)(F)F)cc1.COC(=O)c1cccnc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
The InChIKey is KPJKVJMXBHFBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H10F3NO2/c2*1-20-13(19)11-3-2-8-18-12(11)9-4-6-10(7-5-9)14(15,16)17/h2*2-8H,1H3.
What are the key properties of methyl 2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
methyl 2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate has a molecular weight of 562.47 g/mol, XLogP of 7.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 159201755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).