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

C16H14F3NO2 — CID 135032458

IUPACethyl 2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H14F3NO2/c1-2-22-15(21)13-7-4-8-20-14(13)10-11-5-3-6-12(9-11)16(17,18)19/h3-9H,2,10H2,1H3
InChIKeyRBRJRZRWWOSZQA-UHFFFAOYSA-N
MW309.29 g/mol
LogP3.87
Rot. Bonds4

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

ethyl 2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate (PubChem CID 135032458) has the molecular formula C16H14F3NO2 and a molecular weight of 309.29 g/mol. Its IUPAC name is ethyl 2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate
PubChem CID135032458
Molecular FormulaC16H14F3NO2
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Nameethyl 2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H14F3NO2/c1-2-22-15(21)13-7-4-8-20-14(13)10-11-5-3-6-12(9-11)16(17,18)19/h3-9H,2,10H2,1H3
InChIKeyRBRJRZRWWOSZQA-UHFFFAOYSA-N
XLogP3.87
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate (CID 135032458) is ethyl 2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate is CCOC(=O)c1cccnc1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate?
The InChIKey is RBRJRZRWWOSZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO2/c1-2-22-15(21)13-7-4-8-20-14(13)10-11-5-3-6-12(9-11)16(17,18)19/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate?
ethyl 2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate has a molecular weight of 309.29 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 135032458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).