pyridin-2-ylmethyl 2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylate

C14H11F3N2O3 — CID 75373401

IUPACpyridin-2-ylmethyl 2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylate
SMILESO=C(OCc1ccccn1)c1ccnc(OCC(F)(F)F)c1
InChIInChI=1S/C14H11F3N2O3/c15-14(16,17)9-22-12-7-10(4-6-19-12)13(20)21-8-11-3-1-2-5-18-11/h1-7H,8-9H2
InChIKeyJQDMZHWVZYCIQA-UHFFFAOYSA-N
MW312.25 g/mol
LogP2.77
Rot. Bonds5

About pyridin-2-ylmethyl 2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylate

pyridin-2-ylmethyl 2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylate (PubChem CID 75373401) has the molecular formula C14H11F3N2O3 and a molecular weight of 312.25 g/mol. Its IUPAC name is pyridin-2-ylmethyl 2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylate
PubChem CID75373401
Molecular FormulaC14H11F3N2O3
Molecular Weight312.25 g/mol
Exact Mass312.07
IUPAC Namepyridin-2-ylmethyl 2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylate
SMILESO=C(OCc1ccccn1)c1ccnc(OCC(F)(F)F)c1
InChIInChI=1S/C14H11F3N2O3/c15-14(16,17)9-22-12-7-10(4-6-19-12)13(20)21-8-11-3-1-2-5-18-11/h1-7H,8-9H2
InChIKeyJQDMZHWVZYCIQA-UHFFFAOYSA-N
XLogP2.77
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,2,2-trifluoroethoxy)pyridine-4-carbothioamide
CID 24697236
pyridin-2-ylmethyl 3-chloro-6-[2-chloro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 142574177
pyridin-2-ylmethyl 2-hydroxybenzoate
CID 43053918
pyridin-2-ylmethyl 4-(methylamino)-3-nitrobenzoate
CID 46558384
pyridin-2-ylmethyl 3-(benzenesulfonylmethyl)benzoate
CID 60562778
methyl 2-(2,2,3,3-tetrafluoropropoxy)pyridine-4-carboxylate
CID 114074883
pyridin-2-ylmethyl 4-(methylsulfanylmethyl)benzoate
CID 86977046
2-[ethyl-[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]amino]acetic acid
CID 120519827
[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methanamine;dihydrochloride
CID 154617782
1-O-methyl 2-O-(pyridin-2-ylmethyl) benzene-1,2-dicarboxylate
CID 56504965
4-methoxy-3-methyl-3-[[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]amino]butanoic acid
CID 120532346
pyridin-2-ylmethyl 7-methoxy-1-methylbenzimidazole-5-carboxylate
CID 175838596

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylate?
The IUPAC name of pyridin-2-ylmethyl 2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylate (CID 75373401) is pyridin-2-ylmethyl 2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylate.
What is the SMILES notation for pyridin-2-ylmethyl 2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylate?
The canonical SMILES for pyridin-2-ylmethyl 2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylate is O=C(OCc1ccccn1)c1ccnc(OCC(F)(F)F)c1.
What is the InChIKey of pyridin-2-ylmethyl 2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylate?
The InChIKey is JQDMZHWVZYCIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O3/c15-14(16,17)9-22-12-7-10(4-6-19-12)13(20)21-8-11-3-1-2-5-18-11/h1-7H,8-9H2.
What are the key properties of pyridin-2-ylmethyl 2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylate?
pyridin-2-ylmethyl 2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylate has a molecular weight of 312.25 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylate is sourced from PubChem (CID 75373401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).