trans-ethyl (1S,2S)-2-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropane-1-carboxylate

C13H14F3NO2 — CID 124564310

IUPACtrans-ethyl (1S,2S)-2-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@]1(C)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C13H14F3NO2/c1-3-19-11(18)9-6-12(9,2)8-4-5-10(17-7-8)13(14,15)16/h4-5,7,9H,3,6H2,1-2H3/t9-,12-/m1/s1
InChIKeyAZJSBEYEWMJLGO-BXKDBHETSA-N
MW273.25 g/mol
LogP2.94
Rot. Bonds3

About trans-ethyl (1S,2S)-2-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropane-1-carboxylate (PubChem CID 124564310) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropane-1-carboxylate
PubChem CID124564310
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Nametrans-ethyl (1S,2S)-2-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@]1(C)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C13H14F3NO2/c1-3-19-11(18)9-6-12(9,2)8-4-5-10(17-7-8)13(14,15)16/h4-5,7,9H,3,6H2,1-2H3/t9-,12-/m1/s1
InChIKeyAZJSBEYEWMJLGO-BXKDBHETSA-N
XLogP2.94
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropane-1-carboxylate (CID 124564310) is trans-ethyl (1S,2S)-2-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@]1(C)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of trans-ethyl (1S,2S)-2-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropane-1-carboxylate?
The InChIKey is AZJSBEYEWMJLGO-BXKDBHETSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-3-19-11(18)9-6-12(9,2)8-4-5-10(17-7-8)13(14,15)16/h4-5,7,9H,3,6H2,1-2H3/t9-,12-/m1/s1.
What are the key properties of trans-ethyl (1S,2S)-2-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropane-1-carboxylate has a molecular weight of 273.25 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 124564310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).