trans-ethyl (1S,3S)-2,2-difluoro-3-pyridin-2-ylcyclopropane-1-carboxylate

C11H11F2NO2 — CID 132598437

IUPACtrans-ethyl (1S,3S)-2,2-difluoro-3-pyridin-2-ylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccn2)C1(F)F
InChIInChI=1S/C11H11F2NO2/c1-2-16-10(15)9-8(11(9,12)13)7-5-3-4-6-14-7/h3-6,8-9H,2H2,1H3/t8-,9+/m1/s1
InChIKeyAGXSSIDWCRJXFZ-BDAKNGLRSA-N
MW227.21 g/mol
LogP1.99
Rot. Bonds3

About trans-ethyl (1S,3S)-2,2-difluoro-3-pyridin-2-ylcyclopropane-1-carboxylate

trans-ethyl (1S,3S)-2,2-difluoro-3-pyridin-2-ylcyclopropane-1-carboxylate (PubChem CID 132598437) has the molecular formula C11H11F2NO2 and a molecular weight of 227.21 g/mol. Its IUPAC name is trans-ethyl (1S,3S)-2,2-difluoro-3-pyridin-2-ylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,3S)-2,2-difluoro-3-pyridin-2-ylcyclopropane-1-carboxylate
PubChem CID132598437
Molecular FormulaC11H11F2NO2
Molecular Weight227.21 g/mol
Exact Mass227.08
IUPAC Nametrans-ethyl (1S,3S)-2,2-difluoro-3-pyridin-2-ylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccn2)C1(F)F
InChIInChI=1S/C11H11F2NO2/c1-2-16-10(15)9-8(11(9,12)13)7-5-3-4-6-14-7/h3-6,8-9H,2H2,1H3/t8-,9+/m1/s1
InChIKeyAGXSSIDWCRJXFZ-BDAKNGLRSA-N
XLogP1.99
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,3S)-2,2-difluoro-3-pyridin-2-ylcyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,3S)-2,2-difluoro-3-pyridin-2-ylcyclopropane-1-carboxylate (CID 132598437) is trans-ethyl (1S,3S)-2,2-difluoro-3-pyridin-2-ylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,3S)-2,2-difluoro-3-pyridin-2-ylcyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,3S)-2,2-difluoro-3-pyridin-2-ylcyclopropane-1-carboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccccn2)C1(F)F.
What is the InChIKey of trans-ethyl (1S,3S)-2,2-difluoro-3-pyridin-2-ylcyclopropane-1-carboxylate?
The InChIKey is AGXSSIDWCRJXFZ-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H11F2NO2/c1-2-16-10(15)9-8(11(9,12)13)7-5-3-4-6-14-7/h3-6,8-9H,2H2,1H3/t8-,9+/m1/s1.
What are the key properties of trans-ethyl (1S,3S)-2,2-difluoro-3-pyridin-2-ylcyclopropane-1-carboxylate?
trans-ethyl (1S,3S)-2,2-difluoro-3-pyridin-2-ylcyclopropane-1-carboxylate has a molecular weight of 227.21 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,3S)-2,2-difluoro-3-pyridin-2-ylcyclopropane-1-carboxylate is sourced from PubChem (CID 132598437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).