ethyl 2-[3-chloro-6-[(2,2-difluoro-2-phenylethyl)amino]-2-pyridinyl]acetate

C17H17ClF2N2O2 — CID 58972953

IUPACethyl 2-[3-chloro-6-[(2,2-difluoro-2-phenylethyl)amino]-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(NCC(F)(F)c2ccccc2)ccc1Cl
InChIInChI=1S/C17H17ClF2N2O2/c1-2-24-16(23)10-14-13(18)8-9-15(22-14)21-11-17(19,20)12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3,(H,21,22)
InChIKeyJKGFGNZBFOZQQQ-UHFFFAOYSA-N
MW354.78 g/mol
LogP4.04
Rot. Bonds7

About ethyl 2-[3-chloro-6-[(2,2-difluoro-2-phenylethyl)amino]-2-pyridinyl]acetate

ethyl 2-[3-chloro-6-[(2,2-difluoro-2-phenylethyl)amino]-2-pyridinyl]acetate (PubChem CID 58972953) has the molecular formula C17H17ClF2N2O2 and a molecular weight of 354.78 g/mol. Its IUPAC name is ethyl 2-[3-chloro-6-[(2,2-difluoro-2-phenylethyl)amino]-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-6-[(2,2-difluoro-2-phenylethyl)amino]-2-pyridinyl]acetate
PubChem CID58972953
Molecular FormulaC17H17ClF2N2O2
Molecular Weight354.78 g/mol
Exact Mass354.09
IUPAC Nameethyl 2-[3-chloro-6-[(2,2-difluoro-2-phenylethyl)amino]-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(NCC(F)(F)c2ccccc2)ccc1Cl
InChIInChI=1S/C17H17ClF2N2O2/c1-2-24-16(23)10-14-13(18)8-9-15(22-14)21-11-17(19,20)12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3,(H,21,22)
InChIKeyJKGFGNZBFOZQQQ-UHFFFAOYSA-N
XLogP4.04
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.78
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-6-[(2,2-difluoro-2-phenylethyl)amino]-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[3-chloro-6-[(2,2-difluoro-2-phenylethyl)amino]-2-pyridinyl]acetate (CID 58972953) is ethyl 2-[3-chloro-6-[(2,2-difluoro-2-phenylethyl)amino]-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[3-chloro-6-[(2,2-difluoro-2-phenylethyl)amino]-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[3-chloro-6-[(2,2-difluoro-2-phenylethyl)amino]-2-pyridinyl]acetate is CCOC(=O)Cc1nc(NCC(F)(F)c2ccccc2)ccc1Cl.
What is the InChIKey of ethyl 2-[3-chloro-6-[(2,2-difluoro-2-phenylethyl)amino]-2-pyridinyl]acetate?
The InChIKey is JKGFGNZBFOZQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2N2O2/c1-2-24-16(23)10-14-13(18)8-9-15(22-14)21-11-17(19,20)12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3,(H,21,22).
What are the key properties of ethyl 2-[3-chloro-6-[(2,2-difluoro-2-phenylethyl)amino]-2-pyridinyl]acetate?
ethyl 2-[3-chloro-6-[(2,2-difluoro-2-phenylethyl)amino]-2-pyridinyl]acetate has a molecular weight of 354.78 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-6-[(2,2-difluoro-2-phenylethyl)amino]-2-pyridinyl]acetate is sourced from PubChem (CID 58972953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).