7-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)chromen-2-one

C14H8F9NO2 — CID 23648046

IUPAC7-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)chromen-2-one
SMILESO=c1cc(C(F)(F)F)c2ccc(N(CC(F)(F)F)CC(F)(F)F)cc2o1
InChIInChI=1S/C14H8F9NO2/c15-12(16,17)5-24(6-13(18,19)20)7-1-2-8-9(14(21,22)23)4-11(25)26-10(8)3-7/h1-4H,5-6H2
InChIKeyKQGLDCQFYQPCJU-UHFFFAOYSA-N
MW393.21 g/mol
LogP4.74
Rot. Bonds3

About 7-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)chromen-2-one

7-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)chromen-2-one (PubChem CID 23648046) has the molecular formula C14H8F9NO2 and a molecular weight of 393.21 g/mol. Its IUPAC name is 7-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name7-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)chromen-2-one
PubChem CID23648046
Molecular FormulaC14H8F9NO2
Molecular Weight393.21 g/mol
Exact Mass393.04
IUPAC Name7-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)chromen-2-one
SMILESO=c1cc(C(F)(F)F)c2ccc(N(CC(F)(F)F)CC(F)(F)F)cc2o1
InChIInChI=1S/C14H8F9NO2/c15-12(16,17)5-24(6-13(18,19)20)7-1-2-8-9(14(21,22)23)4-11(25)26-10(8)3-7/h1-4H,5-6H2
InChIKeyKQGLDCQFYQPCJU-UHFFFAOYSA-N
XLogP4.74
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.21
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-7-diethylaminocoumarin
CID 7050
7-Amino-4-methylcoumarin
CID 92249
Damc
CID 6867
Coumarin 153
CID 72652
7-Diethylaminocoumarin
CID 88598
7-Amino-4-(trifluoromethyl)coumarin
CID 100641
2H-1-Benzopyran-2-one, 3-acetyl-7-(diethylamino)-
CID 688763
6,7,8,9-Tetrahydro-4-(trifluoromethyl)-2H-pyrano(3,2-g)quinolin-2-one
CID 100790
2H-1-Benzopyran-3-carboxylic acid, 7-(diethylamino)-2-oxo-, ethyl ester
CID 120014
7-(Diethylamino)-4-hydroxy-2H-1-benzopyran-2-one
CID 54680650
7-Diethylaminocoumarin-3-carboxylic acid
CID 659294
7-(Diethylamino)coumarin-3-carbonitrile
CID 688937

Frequently Asked Questions

What is the IUPAC name of 7-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 7-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)chromen-2-one (CID 23648046) is 7-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 7-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 7-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)chromen-2-one is O=c1cc(C(F)(F)F)c2ccc(N(CC(F)(F)F)CC(F)(F)F)cc2o1.
What is the InChIKey of 7-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)chromen-2-one?
The InChIKey is KQGLDCQFYQPCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F9NO2/c15-12(16,17)5-24(6-13(18,19)20)7-1-2-8-9(14(21,22)23)4-11(25)26-10(8)3-7/h1-4H,5-6H2.
What are the key properties of 7-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)chromen-2-one?
7-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)chromen-2-one has a molecular weight of 393.21 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 23648046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).