8-chloro-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid

C11H8ClF3O3 — CID 70337941

IUPAC8-chloro-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=CC2=CC=CC(Cl)C2OC1C(F)(F)F
InChIInChI=1S/C11H8ClF3O3/c12-7-3-1-2-5-4-6(10(16)17)9(11(13,14)15)18-8(5)7/h1-4,7-9H,(H,16,17)
InChIKeyQQACYDCVWHYELU-UHFFFAOYSA-N
MW280.63 g/mol
LogP2.43
Rot. Bonds1

About 8-chloro-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid

8-chloro-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 70337941) has the molecular formula C11H8ClF3O3 and a molecular weight of 280.63 g/mol. Its IUPAC name is 8-chloro-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name8-chloro-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid
PubChem CID70337941
Molecular FormulaC11H8ClF3O3
Molecular Weight280.63 g/mol
Exact Mass280.01
IUPAC Name8-chloro-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=CC2=CC=CC(Cl)C2OC1C(F)(F)F
InChIInChI=1S/C11H8ClF3O3/c12-7-3-1-2-5-4-6(10(16)17)9(11(13,14)15)18-8(5)7/h1-4,7-9H,(H,16,17)
InChIKeyQQACYDCVWHYELU-UHFFFAOYSA-N
XLogP2.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.63
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(trifluoromethyl)-2H-benzo[g]chromene-3-carboxylic acid
CID 54085707
6-sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 138479110
7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934939
(2R)-6,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124584837
6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934890
(2R)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11533484
7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142947310
8-chloro-2-(trifluoromethyl)-6-trimethylsilyl-2H-chromene-3-carboxylic acid
CID 71731734
8-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid pentafluoride
CID 159983159
6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11609224
6-hydroxy-8-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 158268069
8-butyl-5,6,7-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11153917

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 8-chloro-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid (CID 70337941) is 8-chloro-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 8-chloro-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 8-chloro-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid is O=C(O)C1=CC2=CC=CC(Cl)C2OC1C(F)(F)F.
What is the InChIKey of 8-chloro-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is QQACYDCVWHYELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3O3/c12-7-3-1-2-5-4-6(10(16)17)9(11(13,14)15)18-8(5)7/h1-4,7-9H,(H,16,17).
What are the key properties of 8-chloro-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid?
8-chloro-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 280.63 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 70337941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).