7-ethynyl-4-(trifluoromethyl)chromen-2-one

C12H5F3O2 — CID 87898812

IUPAC7-ethynyl-4-(trifluoromethyl)chromen-2-one
SMILESC#Cc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C12H5F3O2/c1-2-7-3-4-8-9(12(13,14)15)6-11(16)17-10(8)5-7/h1,3-6H
InChIKeyOPKRKOZSKAZRDM-UHFFFAOYSA-N
MW238.16 g/mol
LogP2.79
Rot. Bonds

About 7-ethynyl-4-(trifluoromethyl)chromen-2-one

7-ethynyl-4-(trifluoromethyl)chromen-2-one (PubChem CID 87898812) has the molecular formula C12H5F3O2 and a molecular weight of 238.16 g/mol. Its IUPAC name is 7-ethynyl-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name7-ethynyl-4-(trifluoromethyl)chromen-2-one
PubChem CID87898812
Molecular FormulaC12H5F3O2
Molecular Weight238.16 g/mol
Exact Mass238.02
IUPAC Name7-ethynyl-4-(trifluoromethyl)chromen-2-one
SMILESC#Cc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C12H5F3O2/c1-2-7-3-4-8-9(12(13,14)15)6-11(16)17-10(8)5-7/h1,3-6H
InChIKeyOPKRKOZSKAZRDM-UHFFFAOYSA-N
XLogP2.79
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(trichloromethyl)-4-(trifluoromethyl)chromen-2-one
CID 90255871
3,6-diethynylxanthen-9-one
CID 122205097
7-hydrazinyl-4-(trifluoromethyl)chromen-2-one
CID 53404250
7-methoxy-4-(trifluoromethyl)chromen-2-one
CID 688586
7-pyrrolidin-1-yl-4-(trifluoromethyl)chromen-2-one
CID 168512154
[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]azanium chloride
CID 163754660
5-(trifluoromethyl)furo[3,2-g]chromen-7-one
CID 25169057
7-(2-bromoethylamino)-4-(trifluoromethyl)chromen-2-one
CID 101175054
1-(diaminomethylidene)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]guanidine
CID 168601785
7-(1H-pyrrol-3-ylmethoxy)-4-(trifluoromethyl)chromen-2-one
CID 155663382
[2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-fluorobenzoate
CID 7750810
[2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-bromobenzenesulfonate
CID 31390918

Frequently Asked Questions

What is the IUPAC name of 7-ethynyl-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 7-ethynyl-4-(trifluoromethyl)chromen-2-one (CID 87898812) is 7-ethynyl-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 7-ethynyl-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 7-ethynyl-4-(trifluoromethyl)chromen-2-one is C#Cc1ccc2c(C(F)(F)F)cc(=O)oc2c1.
What is the InChIKey of 7-ethynyl-4-(trifluoromethyl)chromen-2-one?
The InChIKey is OPKRKOZSKAZRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F3O2/c1-2-7-3-4-8-9(12(13,14)15)6-11(16)17-10(8)5-7/h1,3-6H.
What are the key properties of 7-ethynyl-4-(trifluoromethyl)chromen-2-one?
7-ethynyl-4-(trifluoromethyl)chromen-2-one has a molecular weight of 238.16 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethynyl-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 87898812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).