6-chloro-7-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

C13H9ClF6O4 — CID 22639037

IUPAC6-chloro-7-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(Cl)c(OCC(F)(F)F)cc2OC1C(F)(F)F
InChIInChI=1S/C13H9ClF6O4/c14-7-2-5-1-6(11(21)22)10(13(18,19)20)24-8(5)3-9(7)23-4-12(15,16)17/h2-3,6,10H,1,4H2,(H,21,22)
InChIKeyYWWGSUVRCBQDDX-UHFFFAOYSA-N
MW378.65 g/mol
LogP3.85
Rot. Bonds3

About 6-chloro-7-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

6-chloro-7-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 22639037) has the molecular formula C13H9ClF6O4 and a molecular weight of 378.65 g/mol. Its IUPAC name is 6-chloro-7-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID22639037
Molecular FormulaC13H9ClF6O4
Molecular Weight378.65 g/mol
Exact Mass378.01
IUPAC Name6-chloro-7-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(Cl)c(OCC(F)(F)F)cc2OC1C(F)(F)F
InChIInChI=1S/C13H9ClF6O4/c14-7-2-5-1-6(11(21)22)10(13(18,19)20)24-8(5)3-9(7)23-4-12(15,16)17/h2-3,6,10H,1,4H2,(H,21,22)
InChIKeyYWWGSUVRCBQDDX-UHFFFAOYSA-N
XLogP3.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.65
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-7-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 22639037) is 6-chloro-7-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-7-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-7-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is O=C(O)C1Cc2cc(Cl)c(OCC(F)(F)F)cc2OC1C(F)(F)F.
What is the InChIKey of 6-chloro-7-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is YWWGSUVRCBQDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF6O4/c14-7-2-5-1-6(11(21)22)10(13(18,19)20)24-8(5)3-9(7)23-4-12(15,16)17/h2-3,6,10H,1,4H2,(H,21,22).
What are the key properties of 6-chloro-7-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
6-chloro-7-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 378.65 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 22639037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).