3-(hydroxymethyl)-7-(trifluoromethyl)chromen-2-one

C11H7F3O3 — CID 170712415

IUPAC3-(hydroxymethyl)-7-(trifluoromethyl)chromen-2-one
SMILESO=c1oc2cc(C(F)(F)F)ccc2cc1CO
InChIInChI=1S/C11H7F3O3/c12-11(13,14)8-2-1-6-3-7(5-15)10(16)17-9(6)4-8/h1-4,15H,5H2
InChIKeyLLCFITBJPAISTQ-UHFFFAOYSA-N
MW244.17 g/mol
LogP2.30
Rot. Bonds1

About 3-(hydroxymethyl)-7-(trifluoromethyl)chromen-2-one

3-(hydroxymethyl)-7-(trifluoromethyl)chromen-2-one (PubChem CID 170712415) has the molecular formula C11H7F3O3 and a molecular weight of 244.17 g/mol. Its IUPAC name is 3-(hydroxymethyl)-7-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-7-(trifluoromethyl)chromen-2-one
PubChem CID170712415
Molecular FormulaC11H7F3O3
Molecular Weight244.17 g/mol
Exact Mass244.03
IUPAC Name3-(hydroxymethyl)-7-(trifluoromethyl)chromen-2-one
SMILESO=c1oc2cc(C(F)(F)F)ccc2cc1CO
InChIInChI=1S/C11H7F3O3/c12-11(13,14)8-2-1-6-3-7(5-15)10(16)17-9(6)4-8/h1-4,15H,5H2
InChIKeyLLCFITBJPAISTQ-UHFFFAOYSA-N
XLogP2.30
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.17
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(hydroxymethyl)chromen-2-one
CID 22921481
7-tert-butyl-3-ethylchromen-2-one
CID 89010993
acetic acid;3-(hydroxymethyl)chromen-2-one
CID 174966490
ethyl 6-(trifluoromethyl)-1-benzofuran-2-carboxylate
CID 90154398
2,2-dimethyl-3-[6-(trifluoromethyl)-1-benzofuran-2-yl]propanoic acid
CID 117195729
3-[6-(trifluoromethyl)-1-benzofuran-2-yl]butanoic acid
CID 117122377
2-[6-(trifluoromethyl)-1-benzofuran-2-yl]ethanamine
CID 117122368
2-(7-hydroxy-2-oxochromen-3-yl)acetic acid
CID 22167456
(4-dodecoxyphenyl) 2-oxo-7-(trifluoromethyl)chromene-3-carboxylate
CID 102448741
5-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid
CID 115109859
7-(trifluoromethyl)-1,3-benzodioxine-2,4-dione
CID 23731268
7-(diethylamino)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]chromene-3-carboxamide
CID 3231416

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-7-(trifluoromethyl)chromen-2-one?
The IUPAC name of 3-(hydroxymethyl)-7-(trifluoromethyl)chromen-2-one (CID 170712415) is 3-(hydroxymethyl)-7-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 3-(hydroxymethyl)-7-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 3-(hydroxymethyl)-7-(trifluoromethyl)chromen-2-one is O=c1oc2cc(C(F)(F)F)ccc2cc1CO.
What is the InChIKey of 3-(hydroxymethyl)-7-(trifluoromethyl)chromen-2-one?
The InChIKey is LLCFITBJPAISTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3O3/c12-11(13,14)8-2-1-6-3-7(5-15)10(16)17-9(6)4-8/h1-4,15H,5H2.
What are the key properties of 3-(hydroxymethyl)-7-(trifluoromethyl)chromen-2-one?
3-(hydroxymethyl)-7-(trifluoromethyl)chromen-2-one has a molecular weight of 244.17 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-7-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 170712415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).