(2S,3R)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxirane-2-carboxamide

C16H17F4NO3 — CID 59762624

IUPAC(2S,3R)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxirane-2-carboxamide
SMILESCC(C)(C[C@@]1(C(F)(F)F)O[C@@H]1C(N)=O)c1cc(F)cc2c1OCC2
InChIInChI=1S/C16H17F4NO3/c1-14(2,7-15(16(18,19)20)12(24-15)13(21)22)10-6-9(17)5-8-3-4-23-11(8)10/h5-6,12H,3-4,7H2,1-2H3,(H2,21,22)/t12-,15-/m1/s1
InChIKeyKJBCHUYOKORGTN-IUODEOHRSA-N
MW347.31 g/mol
LogP2.61
Rot. Bonds4

About (2S,3R)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxirane-2-carboxamide

(2S,3R)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxirane-2-carboxamide (PubChem CID 59762624) has the molecular formula C16H17F4NO3 and a molecular weight of 347.31 g/mol. Its IUPAC name is (2S,3R)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxirane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxirane-2-carboxamide
PubChem CID59762624
Molecular FormulaC16H17F4NO3
Molecular Weight347.31 g/mol
Exact Mass347.11
IUPAC Name(2S,3R)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxirane-2-carboxamide
SMILESCC(C)(C[C@@]1(C(F)(F)F)O[C@@H]1C(N)=O)c1cc(F)cc2c1OCC2
InChIInChI=1S/C16H17F4NO3/c1-14(2,7-15(16(18,19)20)12(24-15)13(21)22)10-6-9(17)5-8-3-4-23-11(8)10/h5-6,12H,3-4,7H2,1-2H3,(H2,21,22)/t12-,15-/m1/s1
InChIKeyKJBCHUYOKORGTN-IUODEOHRSA-N
XLogP2.61
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxirane-2-carboxamide?
The IUPAC name of (2S,3R)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxirane-2-carboxamide (CID 59762624) is (2S,3R)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxirane-2-carboxamide.
What is the SMILES notation for (2S,3R)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxirane-2-carboxamide?
The canonical SMILES for (2S,3R)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxirane-2-carboxamide is CC(C)(C[C@@]1(C(F)(F)F)O[C@@H]1C(N)=O)c1cc(F)cc2c1OCC2.
What is the InChIKey of (2S,3R)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxirane-2-carboxamide?
The InChIKey is KJBCHUYOKORGTN-IUODEOHRSA-N. The full InChI is InChI=1S/C16H17F4NO3/c1-14(2,7-15(16(18,19)20)12(24-15)13(21)22)10-6-9(17)5-8-3-4-23-11(8)10/h5-6,12H,3-4,7H2,1-2H3,(H2,21,22)/t12-,15-/m1/s1.
What are the key properties of (2S,3R)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxirane-2-carboxamide?
(2S,3R)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxirane-2-carboxamide has a molecular weight of 347.31 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxirane-2-carboxamide is sourced from PubChem (CID 59762624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).