ethyl 3-(6-chloro-3-pyridinyl)-2-[3-(1,1-difluoroethyl)oxiran-2-yl]propanoate

C14H16ClF2NO3 — CID 144805838

IUPACethyl 3-(6-chloro-3-pyridinyl)-2-[3-(1,1-difluoroethyl)oxiran-2-yl]propanoate
SMILESCCOC(=O)C(Cc1ccc(Cl)nc1)C1OC1C(C)(F)F
InChIInChI=1S/C14H16ClF2NO3/c1-3-20-13(19)9(11-12(21-11)14(2,16)17)6-8-4-5-10(15)18-7-8/h4-5,7,9,11-12H,3,6H2,1-2H3
InChIKeyAIMFFQIKDPKQHZ-UHFFFAOYSA-N
MW319.74 g/mol
LogP2.88
Rot. Bonds6

About ethyl 3-(6-chloro-3-pyridinyl)-2-[3-(1,1-difluoroethyl)oxiran-2-yl]propanoate

ethyl 3-(6-chloro-3-pyridinyl)-2-[3-(1,1-difluoroethyl)oxiran-2-yl]propanoate (PubChem CID 144805838) has the molecular formula C14H16ClF2NO3 and a molecular weight of 319.74 g/mol. Its IUPAC name is ethyl 3-(6-chloro-3-pyridinyl)-2-[3-(1,1-difluoroethyl)oxiran-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-(6-chloro-3-pyridinyl)-2-[3-(1,1-difluoroethyl)oxiran-2-yl]propanoate
PubChem CID144805838
Molecular FormulaC14H16ClF2NO3
Molecular Weight319.74 g/mol
Exact Mass319.08
IUPAC Nameethyl 3-(6-chloro-3-pyridinyl)-2-[3-(1,1-difluoroethyl)oxiran-2-yl]propanoate
SMILESCCOC(=O)C(Cc1ccc(Cl)nc1)C1OC1C(C)(F)F
InChIInChI=1S/C14H16ClF2NO3/c1-3-20-13(19)9(11-12(21-11)14(2,16)17)6-8-4-5-10(15)18-7-8/h4-5,7,9,11-12H,3,6H2,1-2H3
InChIKeyAIMFFQIKDPKQHZ-UHFFFAOYSA-N
XLogP2.88
TPSA51.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-chloro-3-pyridinyl)-2-[3-(1,1-difluoroethyl)oxiran-2-yl]propanoate?
The IUPAC name of ethyl 3-(6-chloro-3-pyridinyl)-2-[3-(1,1-difluoroethyl)oxiran-2-yl]propanoate (CID 144805838) is ethyl 3-(6-chloro-3-pyridinyl)-2-[3-(1,1-difluoroethyl)oxiran-2-yl]propanoate.
What is the SMILES notation for ethyl 3-(6-chloro-3-pyridinyl)-2-[3-(1,1-difluoroethyl)oxiran-2-yl]propanoate?
The canonical SMILES for ethyl 3-(6-chloro-3-pyridinyl)-2-[3-(1,1-difluoroethyl)oxiran-2-yl]propanoate is CCOC(=O)C(Cc1ccc(Cl)nc1)C1OC1C(C)(F)F.
What is the InChIKey of ethyl 3-(6-chloro-3-pyridinyl)-2-[3-(1,1-difluoroethyl)oxiran-2-yl]propanoate?
The InChIKey is AIMFFQIKDPKQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF2NO3/c1-3-20-13(19)9(11-12(21-11)14(2,16)17)6-8-4-5-10(15)18-7-8/h4-5,7,9,11-12H,3,6H2,1-2H3.
What are the key properties of ethyl 3-(6-chloro-3-pyridinyl)-2-[3-(1,1-difluoroethyl)oxiran-2-yl]propanoate?
ethyl 3-(6-chloro-3-pyridinyl)-2-[3-(1,1-difluoroethyl)oxiran-2-yl]propanoate has a molecular weight of 319.74 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-chloro-3-pyridinyl)-2-[3-(1,1-difluoroethyl)oxiran-2-yl]propanoate is sourced from PubChem (CID 144805838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).