(2R,3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-N-formyl-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide

C16H13F4NO3 — CID 89099389

IUPAC(2R,3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-N-formyl-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESC[C@@H]1C2C=CC(O2)[C@@H]1C(=O)N(C=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C16H13F4NO3/c1-8-12-4-5-13(24-12)14(8)15(23)21(7-22)9-2-3-11(17)10(6-9)16(18,19)20/h2-8,12-14H,1H3/t8-,12?,13?,14-/m1/s1
InChIKeyYKMZRIWUFQFOCS-YMCYWAAISA-N
MW343.28 g/mol
LogP2.92
Rot. Bonds3

About (2R,3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-N-formyl-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide

(2R,3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-N-formyl-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 89099389) has the molecular formula C16H13F4NO3 and a molecular weight of 343.28 g/mol. Its IUPAC name is (2R,3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-N-formyl-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(2R,3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-N-formyl-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID89099389
Molecular FormulaC16H13F4NO3
Molecular Weight343.28 g/mol
Exact Mass343.08
IUPAC Name(2R,3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-N-formyl-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESC[C@@H]1C2C=CC(O2)[C@@H]1C(=O)N(C=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C16H13F4NO3/c1-8-12-4-5-13(24-12)14(8)15(23)21(7-22)9-2-3-11(17)10(6-9)16(18,19)20/h2-8,12-14H,1H3/t8-,12?,13?,14-/m1/s1
InChIKeyYKMZRIWUFQFOCS-YMCYWAAISA-N
XLogP2.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-N-formyl-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (2R,3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-N-formyl-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 89099389) is (2R,3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-N-formyl-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (2R,3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-N-formyl-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (2R,3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-N-formyl-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide is C[C@@H]1C2C=CC(O2)[C@@H]1C(=O)N(C=O)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of (2R,3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-N-formyl-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is YKMZRIWUFQFOCS-YMCYWAAISA-N. The full InChI is InChI=1S/C16H13F4NO3/c1-8-12-4-5-13(24-12)14(8)15(23)21(7-22)9-2-3-11(17)10(6-9)16(18,19)20/h2-8,12-14H,1H3/t8-,12?,13?,14-/m1/s1.
What are the key properties of (2R,3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-N-formyl-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide?
(2R,3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-N-formyl-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 343.28 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-N-formyl-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 89099389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).