7-pyrrol-1-yl-4-(trifluoromethyl)chromen-2-one

C14H8F3NO2 — CID 71445197

IUPAC7-pyrrol-1-yl-4-(trifluoromethyl)chromen-2-one
SMILESO=c1cc(C(F)(F)F)c2ccc(-n3cccc3)cc2o1
InChIInChI=1S/C14H8F3NO2/c15-14(16,17)11-8-13(19)20-12-7-9(3-4-10(11)12)18-5-1-2-6-18/h1-8H
InChIKeyBFCITZDOCPZPKL-UHFFFAOYSA-N
MW279.22 g/mol
LogP3.60
Rot. Bonds1

About 7-pyrrol-1-yl-4-(trifluoromethyl)chromen-2-one

7-pyrrol-1-yl-4-(trifluoromethyl)chromen-2-one (PubChem CID 71445197) has the molecular formula C14H8F3NO2 and a molecular weight of 279.22 g/mol. Its IUPAC name is 7-pyrrol-1-yl-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name7-pyrrol-1-yl-4-(trifluoromethyl)chromen-2-one
PubChem CID71445197
Molecular FormulaC14H8F3NO2
Molecular Weight279.22 g/mol
Exact Mass279.05
IUPAC Name7-pyrrol-1-yl-4-(trifluoromethyl)chromen-2-one
SMILESO=c1cc(C(F)(F)F)c2ccc(-n3cccc3)cc2o1
InChIInChI=1S/C14H8F3NO2/c15-14(16,17)11-8-13(19)20-12-7-9(3-4-10(11)12)18-5-1-2-6-18/h1-8H
InChIKeyBFCITZDOCPZPKL-UHFFFAOYSA-N
XLogP3.60
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-pyrrol-1-yl-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 7-pyrrol-1-yl-4-(trifluoromethyl)chromen-2-one (CID 71445197) is 7-pyrrol-1-yl-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 7-pyrrol-1-yl-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 7-pyrrol-1-yl-4-(trifluoromethyl)chromen-2-one is O=c1cc(C(F)(F)F)c2ccc(-n3cccc3)cc2o1.
What is the InChIKey of 7-pyrrol-1-yl-4-(trifluoromethyl)chromen-2-one?
The InChIKey is BFCITZDOCPZPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NO2/c15-14(16,17)11-8-13(19)20-12-7-9(3-4-10(11)12)18-5-1-2-6-18/h1-8H.
What are the key properties of 7-pyrrol-1-yl-4-(trifluoromethyl)chromen-2-one?
7-pyrrol-1-yl-4-(trifluoromethyl)chromen-2-one has a molecular weight of 279.22 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pyrrol-1-yl-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 71445197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).