(2R,3R)-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

C12H11F3O4 — CID 125449537

IUPAC(2R,3R)-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESCOc1ccc2c(c1)O[C@@H](C(F)(F)F)[C@H](C(=O)O)C2
InChIInChI=1S/C12H11F3O4/c1-18-7-3-2-6-4-8(11(16)17)10(12(13,14)15)19-9(6)5-7/h2-3,5,8,10H,4H2,1H3,(H,16,17)/t8-,10-/m1/s1
InChIKeyCTUQOPJPVDJXQB-PSASIEDQSA-N
MW276.21 g/mol
LogP2.26
Rot. Bonds2

About (2R,3R)-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

(2R,3R)-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 125449537) has the molecular formula C12H11F3O4 and a molecular weight of 276.21 g/mol. Its IUPAC name is (2R,3R)-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID125449537
Molecular FormulaC12H11F3O4
Molecular Weight276.21 g/mol
Exact Mass276.06
IUPAC Name(2R,3R)-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESCOc1ccc2c(c1)O[C@@H](C(F)(F)F)[C@H](C(=O)O)C2
InChIInChI=1S/C12H11F3O4/c1-18-7-3-2-6-4-8(11(16)17)10(12(13,14)15)19-9(6)5-7/h2-3,5,8,10H,4H2,1H3,(H,16,17)/t8-,10-/m1/s1
InChIKeyCTUQOPJPVDJXQB-PSASIEDQSA-N
XLogP2.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of (2R,3R)-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 125449537) is (2R,3R)-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for (2R,3R)-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is COc1ccc2c(c1)O[C@@H](C(F)(F)F)[C@H](C(=O)O)C2.
What is the InChIKey of (2R,3R)-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is CTUQOPJPVDJXQB-PSASIEDQSA-N. The full InChI is InChI=1S/C12H11F3O4/c1-18-7-3-2-6-4-8(11(16)17)10(12(13,14)15)19-9(6)5-7/h2-3,5,8,10H,4H2,1H3,(H,16,17)/t8-,10-/m1/s1.
What are the key properties of (2R,3R)-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
(2R,3R)-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 276.21 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 125449537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).