8-chloro-6-ethynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C13H6ClF3O3 — CID 11278070

IUPAC8-chloro-6-ethynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESC#Cc1cc(Cl)c2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C13H6ClF3O3/c1-2-6-3-7-5-8(12(18)19)11(13(15,16)17)20-10(7)9(14)4-6/h1,3-5,11H,(H,18,19)
InChIKeyXGSGQDRZXZOXAL-UHFFFAOYSA-N
MW302.64 g/mol
LogP3.11
Rot. Bonds1

About 8-chloro-6-ethynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

8-chloro-6-ethynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 11278070) has the molecular formula C13H6ClF3O3 and a molecular weight of 302.64 g/mol. Its IUPAC name is 8-chloro-6-ethynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name8-chloro-6-ethynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID11278070
Molecular FormulaC13H6ClF3O3
Molecular Weight302.64 g/mol
Exact Mass302.00
IUPAC Name8-chloro-6-ethynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESC#Cc1cc(Cl)c2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C13H6ClF3O3/c1-2-6-3-7-5-8(12(18)19)11(13(15,16)17)20-10(7)9(14)4-6/h1,3-5,11H,(H,18,19)
InChIKeyXGSGQDRZXZOXAL-UHFFFAOYSA-N
XLogP3.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.64
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2s)-6,8-Dichloro-2-(Trifluoromethyl)-2h-Chromene-3-Carboxylic Acid
CID 9831791
6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9795652
6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9835721
8-chloro-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9922118
8-chloro-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9922659
6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 10267703
6,7,8-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 10383075
6-ethynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 21883501
6-chloro-8-phenyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 21883549
6-chloro-8-ethynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 21883555
6-chloro-2-(trifluoromethyl)-8-vinyl-2H-chromene-3-carboxylic acid
CID 21883567
5,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 21883621

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-ethynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 8-chloro-6-ethynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 11278070) is 8-chloro-6-ethynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 8-chloro-6-ethynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 8-chloro-6-ethynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is C#Cc1cc(Cl)c2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2.
What is the InChIKey of 8-chloro-6-ethynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is XGSGQDRZXZOXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF3O3/c1-2-6-3-7-5-8(12(18)19)11(13(15,16)17)20-10(7)9(14)4-6/h1,3-5,11H,(H,18,19).
What are the key properties of 8-chloro-6-ethynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
8-chloro-6-ethynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 302.64 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-ethynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 11278070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).