ethyl 6-phenylmethoxy-2-(trifluoromethyl)pyridine-3-carboxylate

C16H14F3NO3 — CID 130319411

IUPACethyl 6-phenylmethoxy-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(OCc2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C16H14F3NO3/c1-2-22-15(21)12-8-9-13(20-14(12)16(17,18)19)23-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3
InChIKeySNEJZSGKUZLDKZ-UHFFFAOYSA-N
MW325.29 g/mol
LogP3.86
Rot. Bonds5

About ethyl 6-phenylmethoxy-2-(trifluoromethyl)pyridine-3-carboxylate

ethyl 6-phenylmethoxy-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 130319411) has the molecular formula C16H14F3NO3 and a molecular weight of 325.29 g/mol. Its IUPAC name is ethyl 6-phenylmethoxy-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-phenylmethoxy-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID130319411
Molecular FormulaC16H14F3NO3
Molecular Weight325.29 g/mol
Exact Mass325.09
IUPAC Nameethyl 6-phenylmethoxy-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(OCc2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C16H14F3NO3/c1-2-22-15(21)12-8-9-13(20-14(12)16(17,18)19)23-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3
InChIKeySNEJZSGKUZLDKZ-UHFFFAOYSA-N
XLogP3.86
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-phenylmethoxy-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-phenylmethoxy-2-(trifluoromethyl)pyridine-3-carboxylate (CID 130319411) is ethyl 6-phenylmethoxy-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-phenylmethoxy-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-phenylmethoxy-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1ccc(OCc2ccccc2)nc1C(F)(F)F.
What is the InChIKey of ethyl 6-phenylmethoxy-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is SNEJZSGKUZLDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO3/c1-2-22-15(21)12-8-9-13(20-14(12)16(17,18)19)23-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 6-phenylmethoxy-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 6-phenylmethoxy-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 325.29 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-phenylmethoxy-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 130319411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).