[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl] furan-2-carboxylate

C12H8F3NO3 — CID 95616020

IUPAC[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl] furan-2-carboxylate
SMILESO=C(O[C@@H](c1cccnc1)C(F)(F)F)c1ccco1
InChIInChI=1S/C12H8F3NO3/c13-12(14,15)10(8-3-1-5-16-7-8)19-11(17)9-4-2-6-18-9/h1-7,10H/t10-/m0/s1
InChIKeyMEESEVNSSKQADX-JTQLQIEISA-N
MW271.19 g/mol
LogP3.13
Rot. Bonds3

About [(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl] furan-2-carboxylate

[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl] furan-2-carboxylate (PubChem CID 95616020) has the molecular formula C12H8F3NO3 and a molecular weight of 271.19 g/mol. Its IUPAC name is [(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl] furan-2-carboxylate.

Molecular Properties

Compound Name[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl] furan-2-carboxylate
PubChem CID95616020
Molecular FormulaC12H8F3NO3
Molecular Weight271.19 g/mol
Exact Mass271.05
IUPAC Name[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl] furan-2-carboxylate
SMILESO=C(O[C@@H](c1cccnc1)C(F)(F)F)c1ccco1
InChIInChI=1S/C12H8F3NO3/c13-12(14,15)10(8-3-1-5-16-7-8)19-11(17)9-4-2-6-18-9/h1-7,10H/t10-/m0/s1
InChIKeyMEESEVNSSKQADX-JTQLQIEISA-N
XLogP3.13
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,2,2-trifluoro-1-pyridin-3-ylethyl) furan-2-sulfonate
CID 167743029
[(1R)-2,2,2-trifluoro-1-pyridin-3-ylethyl] cyclobutanecarboxylate
CID 95616017
[(1R)-2-(benzylamino)-2-oxo-1-pyridin-3-ylethyl] furan-2-carboxylate
CID 51687864
[(1S)-2-(benzylamino)-2-oxo-1-pyridin-3-ylethyl] furan-2-carboxylate
CID 51687865
[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl] furan-2-carboxylate
CID 43817592
CID 58450224
CID 58450224
2,2,3,3,3-pentafluoropropanoyl furan-2-carboxylate
CID 91700723
N-[(4-chlorophenyl)-pyridin-3-ylmethyl]furan-2-carboxamide
CID 20897090
(2,2,2-trifluoroacetyl) furan-2-carboxylate
CID 91700684
3-(furan-2-carbonylamino)-3-pyridin-3-ylpropanoic acid
CID 82090064
methane;propan-2-yl furan-2-carboxylate
CID 157166715
N-[(S)-(2,4-difluorophenyl)-pyridin-3-ylmethyl]-N-ethylfuran-2-carboxamide
CID 124559510

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl] furan-2-carboxylate?
The IUPAC name of [(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl] furan-2-carboxylate (CID 95616020) is [(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl] furan-2-carboxylate.
What is the SMILES notation for [(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl] furan-2-carboxylate?
The canonical SMILES for [(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl] furan-2-carboxylate is O=C(O[C@@H](c1cccnc1)C(F)(F)F)c1ccco1.
What is the InChIKey of [(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl] furan-2-carboxylate?
The InChIKey is MEESEVNSSKQADX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H8F3NO3/c13-12(14,15)10(8-3-1-5-16-7-8)19-11(17)9-4-2-6-18-9/h1-7,10H/t10-/m0/s1.
What are the key properties of [(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl] furan-2-carboxylate?
[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl] furan-2-carboxylate has a molecular weight of 271.19 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl] furan-2-carboxylate is sourced from PubChem (CID 95616020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).