2H-chromene-3-carboxylic acid;2-ethyl-2-(trifluoromethyl)chromene

C22H19F3O4 — CID 161326997

IUPAC2H-chromene-3-carboxylic acid;2-ethyl-2-(trifluoromethyl)chromene
SMILESCCC1(C(F)(F)F)C=Cc2ccccc2O1.O=C(O)C1=Cc2ccccc2OC1
InChIInChI=1S/C12H11F3O.C10H8O3/c1-2-11(12(13,14)15)8-7-9-5-3-4-6-10(9)16-11;11-10(12)8-5-7-3-1-2-4-9(7)13-6-8/h3-8H,2H2,1H3;1-5H,6H2,(H,11,12)
InChIKeyVKXBOSCFWAXTIM-UHFFFAOYSA-N
MW404.38 g/mol
LogP5.35
Rot. Bonds2

About 2H-chromene-3-carboxylic acid;2-ethyl-2-(trifluoromethyl)chromene

2H-chromene-3-carboxylic acid;2-ethyl-2-(trifluoromethyl)chromene (PubChem CID 161326997) has the molecular formula C22H19F3O4 and a molecular weight of 404.38 g/mol. Its IUPAC name is 2H-chromene-3-carboxylic acid;2-ethyl-2-(trifluoromethyl)chromene.

Molecular Properties

Compound Name2H-chromene-3-carboxylic acid;2-ethyl-2-(trifluoromethyl)chromene
PubChem CID161326997
Molecular FormulaC22H19F3O4
Molecular Weight404.38 g/mol
Exact Mass404.12
IUPAC Name2H-chromene-3-carboxylic acid;2-ethyl-2-(trifluoromethyl)chromene
SMILESCCC1(C(F)(F)F)C=Cc2ccccc2O1.O=C(O)C1=Cc2ccccc2OC1
InChIInChI=1S/C12H11F3O.C10H8O3/c1-2-11(12(13,14)15)8-7-9-5-3-4-6-10(9)16-11;11-10(12)8-5-7-3-1-2-4-9(7)13-6-8/h3-8H,2H2,1H3;1-5H,6H2,(H,11,12)
InChIKeyVKXBOSCFWAXTIM-UHFFFAOYSA-N
XLogP5.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.38
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118037506
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CID 141097999
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CID 13029267
2-ethyl-7-(2-methylpentan-2-yl)-2-(trifluoromethyl)chromene
CID 141097889
N-(4-acetamidophenyl)-2H-chromene-3-carboxamide
CID 7465016
3-(2H-chromene-3-carbonylamino)butanoic acid
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1-(2H-chromene-3-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251080
(2R)-3-(2H-chromene-3-carbonylamino)-2-methylpropanoic acid
CID 124689247
N-[(2-fluorophenyl)methyl]-N-methyl-2H-chromene-3-carboxamide
CID 51211502
N-(4-acetylphenyl)-2H-chromene-3-carboxamide
CID 9042646
2H-chromen-3-yl-(4-propylsulfonylpiperazin-1-yl)methanone
CID 75538257
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CID 41412635

Frequently Asked Questions

What is the IUPAC name of 2H-chromene-3-carboxylic acid;2-ethyl-2-(trifluoromethyl)chromene?
The IUPAC name of 2H-chromene-3-carboxylic acid;2-ethyl-2-(trifluoromethyl)chromene (CID 161326997) is 2H-chromene-3-carboxylic acid;2-ethyl-2-(trifluoromethyl)chromene.
What is the SMILES notation for 2H-chromene-3-carboxylic acid;2-ethyl-2-(trifluoromethyl)chromene?
The canonical SMILES for 2H-chromene-3-carboxylic acid;2-ethyl-2-(trifluoromethyl)chromene is CCC1(C(F)(F)F)C=Cc2ccccc2O1.O=C(O)C1=Cc2ccccc2OC1.
What is the InChIKey of 2H-chromene-3-carboxylic acid;2-ethyl-2-(trifluoromethyl)chromene?
The InChIKey is VKXBOSCFWAXTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O.C10H8O3/c1-2-11(12(13,14)15)8-7-9-5-3-4-6-10(9)16-11;11-10(12)8-5-7-3-1-2-4-9(7)13-6-8/h3-8H,2H2,1H3;1-5H,6H2,(H,11,12).
What are the key properties of 2H-chromene-3-carboxylic acid;2-ethyl-2-(trifluoromethyl)chromene?
2H-chromene-3-carboxylic acid;2-ethyl-2-(trifluoromethyl)chromene has a molecular weight of 404.38 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-chromene-3-carboxylic acid;2-ethyl-2-(trifluoromethyl)chromene is sourced from PubChem (CID 161326997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).