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

C14H10F3NO2 — CID 86164521

IUPACmethyl 4-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H10F3NO2/c1-20-13(19)12-8-18-6-5-11(12)9-3-2-4-10(7-9)14(15,16)17/h2-8H,1H3
InChIKeyMPFWQZDIOKHGMS-UHFFFAOYSA-N
MW281.23 g/mol
LogP3.55
Rot. Bonds2

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

methyl 4-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate (PubChem CID 86164521) has the molecular formula C14H10F3NO2 and a molecular weight of 281.23 g/mol. Its IUPAC name is methyl 4-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
PubChem CID86164521
Molecular FormulaC14H10F3NO2
Molecular Weight281.23 g/mol
Exact Mass281.07
IUPAC Namemethyl 4-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H10F3NO2/c1-20-13(19)12-8-18-6-5-11(12)9-3-2-4-10(7-9)14(15,16)17/h2-8H,1H3
InChIKeyMPFWQZDIOKHGMS-UHFFFAOYSA-N
XLogP3.55
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl Nicotinate
CID 7151
Ethyl Nicotinate
CID 69188
Benzyl Nicotinate
CID 7191
Hexyl nicotinate
CID 90202
Isopropyl nicotinate
CID 68379
Butyl nicotinate
CID 81353
2-(Pyridin-3-yl)benzoic acid
CID 2760505
3-(Pyridin-3-yl)benzoic acid
CID 2795575
Myristyl Nicotinate
CID 531641
Octyl nicotinate
CID 96462
Nicotinic acid, pentyl ester
CID 348507
trans-3,3,5-Trimethylcyclohexyl nicotinate
CID 10444661

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate (CID 86164521) is methyl 4-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate is COC(=O)c1cnccc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 4-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
The InChIKey is MPFWQZDIOKHGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO2/c1-20-13(19)12-8-18-6-5-11(12)9-3-2-4-10(7-9)14(15,16)17/h2-8H,1H3.
What are the key properties of methyl 4-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
methyl 4-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate has a molecular weight of 281.23 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 86164521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).