2,2,2-trifluoroethyl 5-chloro-6-phenylmethoxypyridine-3-carboxylate

C15H11ClF3NO3 — CID 141001819

IUPAC2,2,2-trifluoroethyl 5-chloro-6-phenylmethoxypyridine-3-carboxylate
SMILESO=C(OCC(F)(F)F)c1cnc(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C15H11ClF3NO3/c16-12-6-11(14(21)23-9-15(17,18)19)7-20-13(12)22-8-10-4-2-1-3-5-10/h1-7H,8-9H2
InChIKeyCMHVRFVYYAFTGZ-UHFFFAOYSA-N
MW345.70 g/mol
LogP4.03
Rot. Bonds5

About 2,2,2-trifluoroethyl 5-chloro-6-phenylmethoxypyridine-3-carboxylate

2,2,2-trifluoroethyl 5-chloro-6-phenylmethoxypyridine-3-carboxylate (PubChem CID 141001819) has the molecular formula C15H11ClF3NO3 and a molecular weight of 345.70 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 5-chloro-6-phenylmethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 5-chloro-6-phenylmethoxypyridine-3-carboxylate
PubChem CID141001819
Molecular FormulaC15H11ClF3NO3
Molecular Weight345.70 g/mol
Exact Mass345.04
IUPAC Name2,2,2-trifluoroethyl 5-chloro-6-phenylmethoxypyridine-3-carboxylate
SMILESO=C(OCC(F)(F)F)c1cnc(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C15H11ClF3NO3/c16-12-6-11(14(21)23-9-15(17,18)19)7-20-13(12)22-8-10-4-2-1-3-5-10/h1-7H,8-9H2
InChIKeyCMHVRFVYYAFTGZ-UHFFFAOYSA-N
XLogP4.03
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.70
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 5-chloro-6-phenylmethoxypyridine-3-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 5-chloro-6-phenylmethoxypyridine-3-carboxylate (CID 141001819) is 2,2,2-trifluoroethyl 5-chloro-6-phenylmethoxypyridine-3-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 5-chloro-6-phenylmethoxypyridine-3-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 5-chloro-6-phenylmethoxypyridine-3-carboxylate is O=C(OCC(F)(F)F)c1cnc(OCc2ccccc2)c(Cl)c1.
What is the InChIKey of 2,2,2-trifluoroethyl 5-chloro-6-phenylmethoxypyridine-3-carboxylate?
The InChIKey is CMHVRFVYYAFTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3NO3/c16-12-6-11(14(21)23-9-15(17,18)19)7-20-13(12)22-8-10-4-2-1-3-5-10/h1-7H,8-9H2.
What are the key properties of 2,2,2-trifluoroethyl 5-chloro-6-phenylmethoxypyridine-3-carboxylate?
2,2,2-trifluoroethyl 5-chloro-6-phenylmethoxypyridine-3-carboxylate has a molecular weight of 345.70 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 5-chloro-6-phenylmethoxypyridine-3-carboxylate is sourced from PubChem (CID 141001819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).