4-chloro-7-(dimethylamino)-3-(2,2,2-trifluoroacetyl)chromen-2-one

C13H9ClF3NO3 — CID 123294448

IUPAC4-chloro-7-(dimethylamino)-3-(2,2,2-trifluoroacetyl)chromen-2-one
SMILESCN(C)c1ccc2c(Cl)c(C(=O)C(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C13H9ClF3NO3/c1-18(2)6-3-4-7-8(5-6)21-12(20)9(10(7)14)11(19)13(15,16)17/h3-5H,1-2H3
InChIKeyDTJAGQSMAJEXHJ-UHFFFAOYSA-N
MW319.67 g/mol
LogP3.26
Rot. Bonds2

About 4-chloro-7-(dimethylamino)-3-(2,2,2-trifluoroacetyl)chromen-2-one

4-chloro-7-(dimethylamino)-3-(2,2,2-trifluoroacetyl)chromen-2-one (PubChem CID 123294448) has the molecular formula C13H9ClF3NO3 and a molecular weight of 319.67 g/mol. Its IUPAC name is 4-chloro-7-(dimethylamino)-3-(2,2,2-trifluoroacetyl)chromen-2-one.

Molecular Properties

Compound Name4-chloro-7-(dimethylamino)-3-(2,2,2-trifluoroacetyl)chromen-2-one
PubChem CID123294448
Molecular FormulaC13H9ClF3NO3
Molecular Weight319.67 g/mol
Exact Mass319.02
IUPAC Name4-chloro-7-(dimethylamino)-3-(2,2,2-trifluoroacetyl)chromen-2-one
SMILESCN(C)c1ccc2c(Cl)c(C(=O)C(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C13H9ClF3NO3/c1-18(2)6-3-4-7-8(5-6)21-12(20)9(10(7)14)11(19)13(15,16)17/h3-5H,1-2H3
InChIKeyDTJAGQSMAJEXHJ-UHFFFAOYSA-N
XLogP3.26
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-7-(N-methylanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one
CID 167299727
7-[N-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)anilino]-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one
CID 167299945
europium;4-hydroxy-7-(N-phenylanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one;dihydrate
CID 177066602
4-(4-cyano-N-[4-hydroxy-2-oxo-3-(2,2,2-trifluoroacetyl)chromen-7-yl]anilino)benzonitrile
CID 167299982
europium;4-hydroxy-7-methoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one;dihydrate
CID 177066413
bis(diphenylphosphorylbenzene);europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)-7-(3,4,5-trifluoro-N-(3,4,5-trifluorophenyl)anilino)chromen-2-one
CID 177066285
7-(N-(3,5-difluorophenyl)-3,5-difluoroanilino)-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one;bis(diphenylphosphorylbenzene);europium
CID 177066659
1-hydroxy-9-propyl-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one
CID 167299955
3-bromo-7-(dimethylamino)-4-methylchromen-2-one
CID 121011345
7-(dimethylamino)-2-oxochromene-4-carboxylic acid
CID 46190449
4-hydroxy-6-methoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one
CID 167299735
3-bromo-4-chloro-7-(diethylamino)chromen-2-one
CID 648878

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-(dimethylamino)-3-(2,2,2-trifluoroacetyl)chromen-2-one?
The IUPAC name of 4-chloro-7-(dimethylamino)-3-(2,2,2-trifluoroacetyl)chromen-2-one (CID 123294448) is 4-chloro-7-(dimethylamino)-3-(2,2,2-trifluoroacetyl)chromen-2-one.
What is the SMILES notation for 4-chloro-7-(dimethylamino)-3-(2,2,2-trifluoroacetyl)chromen-2-one?
The canonical SMILES for 4-chloro-7-(dimethylamino)-3-(2,2,2-trifluoroacetyl)chromen-2-one is CN(C)c1ccc2c(Cl)c(C(=O)C(F)(F)F)c(=O)oc2c1.
What is the InChIKey of 4-chloro-7-(dimethylamino)-3-(2,2,2-trifluoroacetyl)chromen-2-one?
The InChIKey is DTJAGQSMAJEXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3NO3/c1-18(2)6-3-4-7-8(5-6)21-12(20)9(10(7)14)11(19)13(15,16)17/h3-5H,1-2H3.
What are the key properties of 4-chloro-7-(dimethylamino)-3-(2,2,2-trifluoroacetyl)chromen-2-one?
4-chloro-7-(dimethylamino)-3-(2,2,2-trifluoroacetyl)chromen-2-one has a molecular weight of 319.67 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-(dimethylamino)-3-(2,2,2-trifluoroacetyl)chromen-2-one is sourced from PubChem (CID 123294448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).