(2S)-2-(trifluoromethyl)-2H-benzo[g]chromene-3-carboxylic acid

C15H9F3O3 — CID 54085707

IUPAC(2S)-2-(trifluoromethyl)-2H-benzo[g]chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc3ccccc3cc2O[C@@H]1C(F)(F)F
InChIInChI=1S/C15H9F3O3/c16-15(17,18)13-11(14(19)20)6-10-5-8-3-1-2-4-9(8)7-12(10)21-13/h1-7,13H,(H,19,20)/t13-/m0/s1
InChIKeyMQHRBURXMDMQCY-ZDUSSCGKSA-N
MW294.23 g/mol
LogP3.63
Rot. Bonds1

About (2S)-2-(trifluoromethyl)-2H-benzo[g]chromene-3-carboxylic acid

(2S)-2-(trifluoromethyl)-2H-benzo[g]chromene-3-carboxylic acid (PubChem CID 54085707) has the molecular formula C15H9F3O3 and a molecular weight of 294.23 g/mol. Its IUPAC name is (2S)-2-(trifluoromethyl)-2H-benzo[g]chromene-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(trifluoromethyl)-2H-benzo[g]chromene-3-carboxylic acid
PubChem CID54085707
Molecular FormulaC15H9F3O3
Molecular Weight294.23 g/mol
Exact Mass294.05
IUPAC Name(2S)-2-(trifluoromethyl)-2H-benzo[g]chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc3ccccc3cc2O[C@@H]1C(F)(F)F
InChIInChI=1S/C15H9F3O3/c16-15(17,18)13-11(14(19)20)6-10-5-8-3-1-2-4-9(8)7-12(10)21-13/h1-7,13H,(H,19,20)/t13-/m0/s1
InChIKeyMQHRBURXMDMQCY-ZDUSSCGKSA-N
XLogP3.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(trifluoromethyl)-2H-benzo[g]chromen-3-yl]ethanone
CID 59106590
(2R)-6,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124584837
(2R)-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124673363
6-sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 138479110
7-(1-phenylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934997
(2S)-6-(4-methoxyphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 54486081
7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142947310
6-methyl-7-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934607
6-(difluoromethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 12018480
6-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934724
(2S)-6-(2-phenylacetyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 54513165
ethane;6-ethyl-7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 142947320

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(trifluoromethyl)-2H-benzo[g]chromene-3-carboxylic acid?
The IUPAC name of (2S)-2-(trifluoromethyl)-2H-benzo[g]chromene-3-carboxylic acid (CID 54085707) is (2S)-2-(trifluoromethyl)-2H-benzo[g]chromene-3-carboxylic acid.
What is the SMILES notation for (2S)-2-(trifluoromethyl)-2H-benzo[g]chromene-3-carboxylic acid?
The canonical SMILES for (2S)-2-(trifluoromethyl)-2H-benzo[g]chromene-3-carboxylic acid is O=C(O)C1=Cc2cc3ccccc3cc2O[C@@H]1C(F)(F)F.
What is the InChIKey of (2S)-2-(trifluoromethyl)-2H-benzo[g]chromene-3-carboxylic acid?
The InChIKey is MQHRBURXMDMQCY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H9F3O3/c16-15(17,18)13-11(14(19)20)6-10-5-8-3-1-2-4-9(8)7-12(10)21-13/h1-7,13H,(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-(trifluoromethyl)-2H-benzo[g]chromene-3-carboxylic acid?
(2S)-2-(trifluoromethyl)-2H-benzo[g]chromene-3-carboxylic acid has a molecular weight of 294.23 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(trifluoromethyl)-2H-benzo[g]chromene-3-carboxylic acid is sourced from PubChem (CID 54085707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).