8-chloro-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid

C11H8ClF3O3 — CID 146859755

IUPAC8-chloro-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=CC2CC=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/h1,3-5,9H,2H2,(H,16,17)
InChIKeySKIDZTMFRLFZQE-UHFFFAOYSA-N
MW280.63 g/mol
LogP2.98
Rot. Bonds1

About 8-chloro-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid

8-chloro-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 146859755) has the molecular formula C11H8ClF3O3 and a molecular weight of 280.63 g/mol. Its IUPAC name is 8-chloro-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name8-chloro-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid
PubChem CID146859755
Molecular FormulaC11H8ClF3O3
Molecular Weight280.63 g/mol
Exact Mass280.01
IUPAC Name8-chloro-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=CC2CC=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/h1,3-5,9H,2H2,(H,16,17)
InChIKeySKIDZTMFRLFZQE-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-Chloro-2-oxo-4a,8a-dihydrochromene-3-carboxylic acid
CID 271627
6-chloro-8-methyl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid
CID 70334980
8-chloro-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid
CID 70337941
(6Z)-6-(1-chloroprop-2-enylidene)-5-methylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
CID 142174485
(6E)-5-methylidene-6-(4-methylpent-1-en-3-ylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
CID 142836912
(6Z)-6-(1-chloroprop-2-enylidene)-2-(1,1-difluoroethyl)-5-methylidene-2H-pyran-3-carboxylic acid
CID 142920513
6-chloro-8-propan-2-yl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid
CID 143008980
(6E)-6-[(4Z)-2,3-dimethylidenehepta-4,6-dienylidene]-5-methylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
CID 143131548
(2S)-6,8-dimethyl-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid
CID 146474352
(5Z,6E)-5,6-di(ethylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
CID 156516507
(5Z,6E)-5-ethylidene-6-prop-2-enylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
CID 156516549
(2S,5Z,6E)-5-ethylidene-6-prop-2-enylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
CID 156516579

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 8-chloro-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid (CID 146859755) is 8-chloro-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 8-chloro-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 8-chloro-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid is O=C(O)C1=CC2CC=CC(Cl)=C2OC1C(F)(F)F.
What is the InChIKey of 8-chloro-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is SKIDZTMFRLFZQE-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/h1,3-5,9H,2H2,(H,16,17).
What are the key properties of 8-chloro-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid?
8-chloro-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 280.63 g/mol, XLogP of 2.98, 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)-4a,5-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 146859755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).