6-chloro-7-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane

C15H16ClF3O3 — CID 142971023

IUPAC6-chloro-7-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
SMILESCC.CCc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C13H10ClF3O3.C2H6/c1-2-6-5-10-7(4-9(6)14)3-8(12(18)19)11(20-10)13(15,16)17;1-2/h3-5,11H,2H2,1H3,(H,18,19);1-2H3
InChIKeySNYKUNCTZLTMDO-UHFFFAOYSA-N
MW336.74 g/mol
LogP4.72
Rot. Bonds2

About 6-chloro-7-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane

6-chloro-7-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane (PubChem CID 142971023) has the molecular formula C15H16ClF3O3 and a molecular weight of 336.74 g/mol. Its IUPAC name is 6-chloro-7-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane.

Molecular Properties

Compound Name6-chloro-7-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
PubChem CID142971023
Molecular FormulaC15H16ClF3O3
Molecular Weight336.74 g/mol
Exact Mass336.07
IUPAC Name6-chloro-7-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
SMILESCC.CCc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C13H10ClF3O3.C2H6/c1-2-6-5-10-7(4-9(6)14)3-8(12(18)19)11(20-10)13(15,16)17;1-2/h3-5,11H,2H2,1H3,(H,18,19);1-2H3
InChIKeySNYKUNCTZLTMDO-UHFFFAOYSA-N
XLogP4.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.74
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane?
The IUPAC name of 6-chloro-7-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane (CID 142971023) is 6-chloro-7-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane.
What is the SMILES notation for 6-chloro-7-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane?
The canonical SMILES for 6-chloro-7-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane is CC.CCc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2.
What is the InChIKey of 6-chloro-7-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane?
The InChIKey is SNYKUNCTZLTMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3O3.C2H6/c1-2-6-5-10-7(4-9(6)14)3-8(12(18)19)11(20-10)13(15,16)17;1-2/h3-5,11H,2H2,1H3,(H,18,19);1-2H3.
What are the key properties of 6-chloro-7-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane?
6-chloro-7-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane has a molecular weight of 336.74 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane is sourced from PubChem (CID 142971023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).