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

C14H12F3NO2 — CID 168512154

IUPAC7-pyrrolidin-1-yl-4-(trifluoromethyl)chromen-2-one
SMILESO=c1cc(C(F)(F)F)c2ccc(N3CCCC3)cc2o1
InChIInChI=1S/C14H12F3NO2/c15-14(16,17)11-8-13(19)20-12-7-9(3-4-10(11)12)18-5-1-2-6-18/h3-4,7-8H,1-2,5-6H2
InChIKeyDKMBHFFLYACPGJ-UHFFFAOYSA-N
MW283.25 g/mol
LogP3.41
Rot. Bonds1

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

7-pyrrolidin-1-yl-4-(trifluoromethyl)chromen-2-one (PubChem CID 168512154) has the molecular formula C14H12F3NO2 and a molecular weight of 283.25 g/mol. Its IUPAC name is 7-pyrrolidin-1-yl-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name7-pyrrolidin-1-yl-4-(trifluoromethyl)chromen-2-one
PubChem CID168512154
Molecular FormulaC14H12F3NO2
Molecular Weight283.25 g/mol
Exact Mass283.08
IUPAC Name7-pyrrolidin-1-yl-4-(trifluoromethyl)chromen-2-one
SMILESO=c1cc(C(F)(F)F)c2ccc(N3CCCC3)cc2o1
InChIInChI=1S/C14H12F3NO2/c15-14(16,17)11-8-13(19)20-12-7-9(3-4-10(11)12)18-5-1-2-6-18/h3-4,7-8H,1-2,5-6H2
InChIKeyDKMBHFFLYACPGJ-UHFFFAOYSA-N
XLogP3.41
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 53.41
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-pyrrolidin-1-yl-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 7-pyrrolidin-1-yl-4-(trifluoromethyl)chromen-2-one (CID 168512154) is 7-pyrrolidin-1-yl-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 7-pyrrolidin-1-yl-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 7-pyrrolidin-1-yl-4-(trifluoromethyl)chromen-2-one is O=c1cc(C(F)(F)F)c2ccc(N3CCCC3)cc2o1.
What is the InChIKey of 7-pyrrolidin-1-yl-4-(trifluoromethyl)chromen-2-one?
The InChIKey is DKMBHFFLYACPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2/c15-14(16,17)11-8-13(19)20-12-7-9(3-4-10(11)12)18-5-1-2-6-18/h3-4,7-8H,1-2,5-6H2.
What are the key properties of 7-pyrrolidin-1-yl-4-(trifluoromethyl)chromen-2-one?
7-pyrrolidin-1-yl-4-(trifluoromethyl)chromen-2-one has a molecular weight of 283.25 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pyrrolidin-1-yl-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 168512154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).