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

C12H10ClF3O3 — CID 70334980

IUPAC6-chloro-8-methyl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid
SMILESCC1=C2OC(C(F)(F)F)C(C(=O)O)=CC2CC(Cl)=C1
InChIInChI=1S/C12H10ClF3O3/c1-5-2-7(13)3-6-4-8(11(17)18)10(12(14,15)16)19-9(5)6/h2,4,6,10H,3H2,1H3,(H,17,18)
InChIKeyBLNUQUJKWMDQLS-UHFFFAOYSA-N
MW294.66 g/mol
LogP3.38
Rot. Bonds1

About 6-chloro-8-methyl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid

6-chloro-8-methyl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 70334980) has the molecular formula C12H10ClF3O3 and a molecular weight of 294.66 g/mol. Its IUPAC name is 6-chloro-8-methyl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-8-methyl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid
PubChem CID70334980
Molecular FormulaC12H10ClF3O3
Molecular Weight294.66 g/mol
Exact Mass294.03
IUPAC Name6-chloro-8-methyl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid
SMILESCC1=C2OC(C(F)(F)F)C(C(=O)O)=CC2CC(Cl)=C1
InChIInChI=1S/C12H10ClF3O3/c1-5-2-7(13)3-6-4-8(11(17)18)10(12(14,15)16)19-9(5)6/h2,4,6,10H,3H2,1H3,(H,17,18)
InChIKeyBLNUQUJKWMDQLS-UHFFFAOYSA-N
XLogP3.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.66
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-methyl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-8-methyl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid (CID 70334980) is 6-chloro-8-methyl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-8-methyl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-8-methyl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid is CC1=C2OC(C(F)(F)F)C(C(=O)O)=CC2CC(Cl)=C1.
What is the InChIKey of 6-chloro-8-methyl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is BLNUQUJKWMDQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3O3/c1-5-2-7(13)3-6-4-8(11(17)18)10(12(14,15)16)19-9(5)6/h2,4,6,10H,3H2,1H3,(H,17,18).
What are the key properties of 6-chloro-8-methyl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid?
6-chloro-8-methyl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 294.66 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-methyl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 70334980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).