6-chloro-8-formyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

C12H8ClF3O4 — CID 22639050

IUPAC6-chloro-8-formyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=Cc1cc(Cl)cc2c1OC(C(F)(F)F)C(C(=O)O)C2
InChIInChI=1S/C12H8ClF3O4/c13-7-1-5-3-8(11(18)19)10(12(14,15)16)20-9(5)6(2-7)4-17/h1-2,4,8,10H,3H2,(H,18,19)
InChIKeyMJFDFAVBLHFJQB-UHFFFAOYSA-N
MW308.64 g/mol
LogP2.72
Rot. Bonds2

About 6-chloro-8-formyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

6-chloro-8-formyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 22639050) has the molecular formula C12H8ClF3O4 and a molecular weight of 308.64 g/mol. Its IUPAC name is 6-chloro-8-formyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-8-formyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID22639050
Molecular FormulaC12H8ClF3O4
Molecular Weight308.64 g/mol
Exact Mass308.01
IUPAC Name6-chloro-8-formyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=Cc1cc(Cl)cc2c1OC(C(F)(F)F)C(C(=O)O)C2
InChIInChI=1S/C12H8ClF3O4/c13-7-1-5-3-8(11(18)19)10(12(14,15)16)20-9(5)6(2-7)4-17/h1-2,4,8,10H,3H2,(H,18,19)
InChIKeyMJFDFAVBLHFJQB-UHFFFAOYSA-N
XLogP2.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.64
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 87988242
(2S,3R)-6-chloro-8-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 87987501
6-chloro-8-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638968
8-chloro-6-(4-chlorophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638892
6-bromo-8-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638913
6,8-dimethoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639006
8-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638962
(2S,3R)-5,6,7-trichloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 10269293
6-chloro-7-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638948
7-bromo-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638867
6-chloro-7-[(4,6-dichloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639052
6-chloro-7-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639037

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-formyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-8-formyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 22639050) is 6-chloro-8-formyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-8-formyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-8-formyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is O=Cc1cc(Cl)cc2c1OC(C(F)(F)F)C(C(=O)O)C2.
What is the InChIKey of 6-chloro-8-formyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is MJFDFAVBLHFJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3O4/c13-7-1-5-3-8(11(18)19)10(12(14,15)16)20-9(5)6(2-7)4-17/h1-2,4,8,10H,3H2,(H,18,19).
What are the key properties of 6-chloro-8-formyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
6-chloro-8-formyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 308.64 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-formyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 22639050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).