6-chloro-8-(3-methylbut-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C16H12ClF3O3 — CID 11279394

IUPAC6-chloro-8-(3-methylbut-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCC(C)C#Cc1cc(Cl)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C16H12ClF3O3/c1-8(2)3-4-9-5-11(17)6-10-7-12(15(21)22)14(16(18,19)20)23-13(9)10/h5-8,14H,1-2H3,(H,21,22)
InChIKeyPBCGOFIOSIXLFM-UHFFFAOYSA-N
MW344.72 g/mol
LogP4.14
Rot. Bonds1

About 6-chloro-8-(3-methylbut-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

6-chloro-8-(3-methylbut-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 11279394) has the molecular formula C16H12ClF3O3 and a molecular weight of 344.72 g/mol. Its IUPAC name is 6-chloro-8-(3-methylbut-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-8-(3-methylbut-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID11279394
Molecular FormulaC16H12ClF3O3
Molecular Weight344.72 g/mol
Exact Mass344.04
IUPAC Name6-chloro-8-(3-methylbut-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCC(C)C#Cc1cc(Cl)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C16H12ClF3O3/c1-8(2)3-4-9-5-11(17)6-10-7-12(15(21)22)14(16(18,19)20)23-13(9)10/h5-8,14H,1-2H3,(H,21,22)
InChIKeyPBCGOFIOSIXLFM-UHFFFAOYSA-N
XLogP4.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.72
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-(3-methylbut-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-8-(3-methylbut-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 11279394) is 6-chloro-8-(3-methylbut-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-8-(3-methylbut-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-8-(3-methylbut-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CC(C)C#Cc1cc(Cl)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2.
What is the InChIKey of 6-chloro-8-(3-methylbut-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is PBCGOFIOSIXLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3O3/c1-8(2)3-4-9-5-11(17)6-10-7-12(15(21)22)14(16(18,19)20)23-13(9)10/h5-8,14H,1-2H3,(H,21,22).
What are the key properties of 6-chloro-8-(3-methylbut-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-chloro-8-(3-methylbut-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 344.72 g/mol, XLogP of 4.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-(3-methylbut-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 11279394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).