2,2,3,3,3-pentafluoro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]propanamide

C26H10F16N2O6 — CID 139041633

IUPAC2,2,3,3,3-pentafluoro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]propanamide
SMILESO=C(Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)C(F)(F)C(F)(F)F.O=C(Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)C(F)(F)C(F)(F)F
InChIInChI=1S/2C13H5F8NO3/c2*14-11(15,13(19,20)21)10(24)22-5-1-2-6-7(12(16,17)18)4-9(23)25-8(6)3-5/h2*1-4H,(H,22,24)
InChIKeyKTCQYCBEUJUXEU-UHFFFAOYSA-N
MW750.34 g/mol
LogP7.90
Rot. Bonds4

About 2,2,3,3,3-pentafluoro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]propanamide

2,2,3,3,3-pentafluoro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]propanamide (PubChem CID 139041633) has the molecular formula C26H10F16N2O6 and a molecular weight of 750.34 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]propanamide.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]propanamide
PubChem CID139041633
Molecular FormulaC26H10F16N2O6
Molecular Weight750.34 g/mol
Exact Mass750.03
IUPAC Name2,2,3,3,3-pentafluoro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]propanamide
SMILESO=C(Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)C(F)(F)C(F)(F)F.O=C(Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)C(F)(F)C(F)(F)F
InChIInChI=1S/2C13H5F8NO3/c2*14-11(15,13(19,20)21)10(24)22-5-1-2-6-7(12(16,17)18)4-9(23)25-8(6)3-5/h2*1-4H,(H,22,24)
InChIKeyKTCQYCBEUJUXEU-UHFFFAOYSA-N
XLogP7.90
TPSA118.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.34
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]propanamide?
The IUPAC name of 2,2,3,3,3-pentafluoro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]propanamide (CID 139041633) is 2,2,3,3,3-pentafluoro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]propanamide.
What is the SMILES notation for 2,2,3,3,3-pentafluoro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]propanamide?
The canonical SMILES for 2,2,3,3,3-pentafluoro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]propanamide is O=C(Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)C(F)(F)C(F)(F)F.O=C(Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,3-pentafluoro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]propanamide?
The InChIKey is KTCQYCBEUJUXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H5F8NO3/c2*14-11(15,13(19,20)21)10(24)22-5-1-2-6-7(12(16,17)18)4-9(23)25-8(6)3-5/h2*1-4H,(H,22,24).
What are the key properties of 2,2,3,3,3-pentafluoro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]propanamide?
2,2,3,3,3-pentafluoro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]propanamide has a molecular weight of 750.34 g/mol, XLogP of 7.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]propanamide is sourced from PubChem (CID 139041633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).