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

C13H10ClF3O3 — CID 22638880

IUPAC6-chloro-4-ethenyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESC=CC1c2cc(Cl)ccc2OC(C(F)(F)F)C1C(=O)O
InChIInChI=1S/C13H10ClF3O3/c1-2-7-8-5-6(14)3-4-9(8)20-11(13(15,16)17)10(7)12(18)19/h2-5,7,10-11H,1H2,(H,18,19)
InChIKeyVFDYSIVVFKWVHL-UHFFFAOYSA-N
MW306.67 g/mol
LogP3.63
Rot. Bonds2

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

6-chloro-4-ethenyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 22638880) has the molecular formula C13H10ClF3O3 and a molecular weight of 306.67 g/mol. Its IUPAC name is 6-chloro-4-ethenyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-ethenyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID22638880
Molecular FormulaC13H10ClF3O3
Molecular Weight306.67 g/mol
Exact Mass306.03
IUPAC Name6-chloro-4-ethenyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESC=CC1c2cc(Cl)ccc2OC(C(F)(F)F)C1C(=O)O
InChIInChI=1S/C13H10ClF3O3/c1-2-7-8-5-6(14)3-4-9(8)20-11(13(15,16)17)10(7)12(18)19/h2-5,7,10-11H,1H2,(H,18,19)
InChIKeyVFDYSIVVFKWVHL-UHFFFAOYSA-N
XLogP3.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.67
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-ethenyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-4-ethenyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 22638880) is 6-chloro-4-ethenyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-4-ethenyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-4-ethenyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is C=CC1c2cc(Cl)ccc2OC(C(F)(F)F)C1C(=O)O.
What is the InChIKey of 6-chloro-4-ethenyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is VFDYSIVVFKWVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3O3/c1-2-7-8-5-6(14)3-4-9(8)20-11(13(15,16)17)10(7)12(18)19/h2-5,7,10-11H,1H2,(H,18,19).
What are the key properties of 6-chloro-4-ethenyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
6-chloro-4-ethenyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 306.67 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-ethenyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 22638880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).